Mrv0541 02231217542D          

 12 13  0  0  1  0            999 V2000
    0.0000    6.7276    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    6.3151    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    6.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.0151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270    2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
 10  7  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
DB04777

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-][N+](=O)C1=CC=C(C=C1)[C@@H]1CO1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO3/c10-9(11)7-3-1-6(2-4-7)8-5-12-8/h1-4,8H,5H2/t8-/m0/s1

> <INCHI_KEY>
YKIUTLHCSNCTDZ-QMMMGPOBSA-N

> <FORMULA>
C8H7NO3

> <MOLECULAR_WEIGHT>
165.1461

> <EXACT_MASS>
165.042593095

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.1243445090580755e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
15.431895903239237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(4-nitrophenyl)oxirane

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.6772488683333333

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2129403871783975

> <JCHEM_POLAR_SURFACE_AREA>
55.67

> <JCHEM_REFRACTIVITY>
41.646800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04777

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(R)-4-Nitrostyrene oxide

> <SYNONYMS>
(2R)-2-(4-nitrophenyl)oxirane

$$$$