Mrv0541 02231217372D          

 13 13  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    0.7145   -0.4125    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
    0.0000    0.8250    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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  2  0  0  0  0
M  CHG  2   1  -1  12  -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>
InChIKey=BTPFLIXGJHTRNG-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.773420062436937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
199.987459782

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_FORMULA>
C7H5O5P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(phosphinatooxy)benzoate

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
0.4756999999999999

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MASS>
200.0854

> <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-(phosphinatooxy)benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04340

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(Dioxidophosphino)Oxy]Benzoate

$$$$