4NP
  Mrv1652305261923592D          

 14 14  0  0  0  0            999 V2000
    1.1586    1.1720    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    0.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    1.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    1.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836    1.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704   -1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848   -0.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848   -0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704    0.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6993   -1.3030    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6993   -2.1280    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4138   -0.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  CHG  2  12   1  13  -1
M  END
> <DATABASE_ID>
M2MDB006300

> <DATABASE_NAME>
M2MDB

> <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)

> <INCHI_KEY>
XZKIHKMTEMTJQX-UHFFFAOYSA-N

> <FORMULA>
C6H6NO6P

> <MOLECULAR_WEIGHT>
219.0887

> <EXACT_MASS>
218.993273441

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
16.61297419464198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-nitrophenoxy)phosphonic acid

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.9557995379999997

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.732966687481505

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7670475440101345

> <JCHEM_PKA_STRONGEST_BASIC>
-9.694907407591746

> <JCHEM_POLAR_SURFACE_AREA>
109.9

> <JCHEM_REFRACTIVITY>
45.23230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-nitrophenyl phosphate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24183

> <GENERIC_NAME>
4-nitrophenylphosphate

$$$$