Mrv0541 02231214452D          

  7  6  0  0  0  0            999 V2000
    2.8075   -0.2615    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00529

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Foscarnet

> <SYNONYMS>
Carboxyphosphonic acid; Dihydroxyphosphinecarboxylic acid oxide; Forscarnet sodium; Foscarnet sodium; Phgosphonocarboxylic acid; Phosphonoformate; Phosphonoformic acid

> <BRANDS>
Foscarmet; Foscavir; Triapten

> <CHEMICAL_FORMULA>
CH3O5P

> <MOLECULAR_WEIGHT>
126.0053

> <EXACT_MASS>
125.971809718

> <IUPAC_NAME>
phosphonoformic acid

> <INCHI_IDENTIFIER>
InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)

> <INCHI_KEY>
InChIKey=ZJAOAACCNHFJAH-UHFFFAOYSA-N

> <SMILES>
OC(=O)P(O)(O)=O

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_ACIDIC_PKA>
3.5

> <ALOGPS_LOGP>
-1.6

> <JCHEM_LOGP>
-0.83

> <ALOGPS_LOGS>
-0.88

> <JCHEM_POLARIZABILITY>
7.89

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
19.07

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <ALOGPS_SOLUBILITY>
1.68e+01 g/l

$$$$