Mrv1718011011712462D          

 13 13  0  0  0  0            999 V2000
   -1.4324    0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4324   -0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167    0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -1.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324    1.8545    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7113   -1.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276   -0.6224    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7143    0.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167    1.4441    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
 10 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  CHG  2   8  -1  11  -1
M  END
> <DATABASE_ID>
DB04340

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-]C(=O)C1=CC=CC=C1OP([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7O5P/c8-7(9)5-3-1-2-4-6(5)12-13(10)11/h1-4,13H,(H,8,9)(H,10,11)/p-2

> <INCHI_KEY>
BTPFLIXGJHTRNG-UHFFFAOYSA-L

> <FORMULA>
C7H5O5P

> <MOLECULAR_WEIGHT>
200.0854

> <EXACT_MASS>
199.987459782

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
15.776261432367152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(oxidophosphonoyl)oxy]benzoate

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
0.4756999999999999

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5712106840038578

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0212522447279775

> <JCHEM_POLAR_SURFACE_AREA>
89.49000000000001

> <JCHEM_REFRACTIVITY>
53.80360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(oxidophosphonoyl)oxy]benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04340

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00140

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(Dioxidophosphoranyl)oxy]benzoate

$$$$