Mrv1572004201615502D          

 17 18  0  0  0  0            999 V2000
   -2.4617   -5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139   -3.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -4.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -3.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056   -3.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -2.9422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -0.1802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640   -5.3408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420    0.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    0.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -1.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -4.2117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  2  0  0  0  0
  7  6  1  0  0  0  0
  8  3  2  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  4  0  0  0
 11  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 14 12  2  0  0  0  0
 15 12  2  0  0  0  0
 16  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  4  1  0  0  0  0
 17  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016072

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)=NC1=NC(=CS1)C1=CC=C(O1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H7N3O4S/c1-5(13)10-9-11-6(4-17-9)7-2-3-8(16-7)12(14)15/h2-4H,1H3,(H,10,11,13)

> <INCHI_KEY>
GYRMPDLIHUXUIG-UHFFFAOYSA-N

> <FORMULA>
C9H7N3O4S

> <MOLECULAR_WEIGHT>
253.23

> <EXACT_MASS>
253.015726891

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
23.488079105893434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]ethanimidic acid

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
2.4040531686666666

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.158980768009899

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6295586077952984

> <JCHEM_POLAR_SURFACE_AREA>
104.43999999999998

> <JCHEM_REFRACTIVITY>
60.0909

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
<i>N</i>-[4-(5-Nitro-2-furyl)-2-thiazolyl]acetamide

> <CAS>
531-82-8

$$$$