Structure #1
  Mrv0541 02241206182D          

 14 14  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  CHG  1  10  -1
M  END
> <DATABASE_ID>
BMDB0001300

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)/p-1

> <INCHI_KEY>
XZKIHKMTEMTJQX-UHFFFAOYSA-M

> <FORMULA>
C6H5NO6P

> <MOLECULAR_WEIGHT>
218.0808

> <EXACT_MASS>
217.985448409

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.33109363679378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-nitrophenyl hydrogen phosphate

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
0.9557995379999997

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.739134395077744

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7778619416744141

> <JCHEM_POLAR_SURFACE_AREA>
115.41000000000001

> <JCHEM_REFRACTIVITY>
45.1148

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-nitrophenyl hydrogen phosphate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001300

> <GENERIC_NAME>
Nitrophenylphosphate

> <SYNONYMS>
4-(hydroxy(oxido)amino)phenyl dihydrogen phosphate; 4-Nitrophenyl dihydrogen phosphate; 4-Nitrophenyl phosphate; Nitrophenylphosphate; Nitrophenylphosphic acid; p-nitro-Phenol dihydrogen phosphate; p-Nitrophenyl dihydrogen phosphate; Phosphoric acid mono(4-nitrophenyl) ester; Phosphoric acid mono(p-nitrophenyl) ester

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