Mrv1652306031609252D          

 29 31  0  0  0  0            999 V2000
    6.8513    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059   -1.7605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809   -3.1895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  9  1  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  4  2  0  0  0  0
 12  5  2  0  0  0  0
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 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  1  0  0  0  0
 16 15  1  0  0  0  0
 18 11  1  0  0  0  0
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 22 16  2  0  0  0  0
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 24 14  1  0  0  0  0
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 26 25  2  0  0  0  0
 27  9  2  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM013806

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)C(N=NC1=CC=CC=C1C(F)(F)F)C(O)=NC1=CC2=C(C=C1)N=C(O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C18H14F3N5O3/c1-9(27)15(26-25-12-5-3-2-4-11(12)18(19,20)21)16(28)22-10-6-7-13-14(8-10)24-17(29)23-13/h2-8,15H,1H3,(H,22,28)(H2,23,24,29)

> <INCHI_KEY>
VBNVBMNKUIJLPP-UHFFFAOYSA-N

> <FORMULA>
C18H14F3N5O3

> <MOLECULAR_WEIGHT>
405.337

> <EXACT_MASS>
405.10487382

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
36.708416332272044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-hydroxy-1H-1,3-benzodiazol-6-yl)-3-oxo-2-{2-[2-(trifluoromethyl)phenyl]diazen-1-yl}butanimidic acid

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
3.2236694630943883

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.472694913435872

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1362073584308563

> <JCHEM_PKA_STRONGEST_BASIC>
3.7362889164653357

> <JCHEM_POLAR_SURFACE_AREA>
123.28999999999999

> <JCHEM_REFRACTIVITY>
99.57180000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-hydroxy-3H-1,3-benzodiazol-5-yl)-3-oxo-2-{2-[2-(trifluoromethyl)phenyl]diazen-1-yl}butanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Butanamide, N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-oxo-2-[[2-(trifluoromethyl)phenyl]azo]-

> <CAS>
68134-22-5

> <SYNONYMS>
N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-oxo-2-[[2-(trifluoromethyl)phenyl]azo]butyramide

$$$$