Mrv0541 02231220332D          

 11 11  0  0  0  0            999 V2000
   17.9019   -4.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9019   -5.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1874   -4.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1874   -6.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4729   -4.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4729   -5.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1874   -3.6170    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.9019   -3.2045    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.4729   -3.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6164   -4.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1874   -6.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
  3  7  1  0  0  0  0
 10  1  1  0  0  0  0
 11  4  1  0  0  0  0
M  CHG  2   7   1   8  -1
M  END
> <DATABASE_ID>
BMDB0006200

> <DATABASE_NAME>
bmdb

> <SMILES>
OC1=CC(O)=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H5NO4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H

> <INCHI_KEY>
CYEZXDVLBGFROE-UHFFFAOYSA-N

> <FORMULA>
C6H5NO4

> <MOLECULAR_WEIGHT>
155.1082

> <EXACT_MASS>
155.021857653

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.042623953945345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-nitrobenzene-1,3-diol

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
1.3060993619999999

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.897512854961279

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.33772610156439

> <JCHEM_PKA_STRONGEST_BASIC>
-6.4004129257875855

> <JCHEM_POLAR_SURFACE_AREA>
86.28

> <JCHEM_REFRACTIVITY>
37.3445

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4 dihydroxy nitrophenol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006200

> <GENERIC_NAME>
2,4-Dihydroxy-nitrophenol

> <SYNONYMS>
4-nitrobenzene-1,3-diol; 4-nitroresorcinol

$$$$