Mrv1572004191602192D          

 30 31  0  0  0  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9874    2.1730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1624    3.6020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
 10  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  4  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 14  5  1  0  0  0  0
 14 12  2  0  0  0  0
 15  6  1  0  0  0  0
 15 13  2  0  0  0  0
 16  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18 10  1  0  0  0  0
 19 13  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  1  0  0  0  0
 22 18  1  0  0  0  0
 23 14  1  0  0  0  0
 24 16  2  0  0  0  0
 25 17  2  0  0  0  0
 26 23  2  0  0  0  0
 27 23  2  0  0  0  0
 28  2  1  0  0  0  0
 28 16  1  0  0  0  0
 29  9  1  0  0  0  0
 29 17  1  0  0  0  0
 30 11  1  0  0  0  0
 30 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008283

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)COC(=O)C1=C(C=CC(OC2=C(Cl)C=C(C=C2)C(F)(F)F)=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H13ClF3NO7/c1-2-28-16(24)9-29-17(25)12-8-11(4-5-14(12)23(26)27)30-15-6-3-10(7-13(15)19)18(20,21)22/h3-8H,2,9H2,1H3

> <INCHI_KEY>
IPPAUTOBDWNELX-UHFFFAOYSA-N

> <FORMULA>
C18H13ClF3NO7

> <MOLECULAR_WEIGHT>
447.75

> <EXACT_MASS>
447.033264

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
37.57497523165216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-{5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyloxy}acetate

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
4.8795726293333335

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7438136288530512

> <JCHEM_POLAR_SURFACE_AREA>
107.65000000000002

> <JCHEM_REFRACTIVITY>
98.02959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluoroglycofenethyl

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fluoroglycofen-ethyl

> <CAS>
77501-90-7

> <SYNONYMS>
ethyl 2-{5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyloxy}acetate; Fluoroglycofene-ethyl

$$$$