Mrv1652306031609442D          

 13 13  0  0  0  0            999 V2000
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045828

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CO)C1=NC=C(N1C)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11N3O3/c1-5(4-11)7-8-3-6(9(7)2)10(12)13/h3,5,11H,4H2,1-2H3

> <INCHI_KEY>
LRAQTHRXQNHAAH-UHFFFAOYSA-N

> <FORMULA>
C7H11N3O3

> <MOLECULAR_WEIGHT>
185.183

> <EXACT_MASS>
185.080041226

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.86693770363467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1-methyl-5-nitro-1H-imidazol-2-yl)propan-1-ol

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
0.19354275600000012

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.161542800492999

> <JCHEM_PKA_STRONGEST_BASIC>
2.6701684388245543

> <JCHEM_POLAR_SURFACE_AREA>
83.87

> <JCHEM_REFRACTIVITY>
45.9043

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1-methyl-5-nitroimidazol-2-yl)propan-1-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ipronidazole-hydroxy

$$$$