Mrv0541 02241214212D          

 11 10  0  0  0  0            999 V2000
    0.8574   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    1.4025    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2860    0.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0967    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  CHG  2   9  -1  11   1
M  END
> <DRUGBANK_ID>
DB01398

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Salicylate-sodium

> <CHEMICAL_FORMULA>
C7H5NaO3

> <MOLECULAR_WEIGHT>
160.1026

> <EXACT_MASS>
160.013638701

> <IUPAC_NAME>
sodium 2-hydroxybenzoate

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O3.Na/c8-6-4-2-1-3-5(6)7(9)10;/h1-4,8H,(H,9,10);/q;+1/p-1

> <INCHI_KEY>
InChIKey=ABBQHOQBGMUPJH-UHFFFAOYSA-M

> <SMILES>
[Na+].OC1=CC=CC=C1C([O-])=O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_ACIDIC_PKA>
13.23

> <JCHEM_LOGP>
1.98

> <JCHEM_POLARIZABILITY>
12.38

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
46.13

> <JCHEM_ROTATABLE_BOND_COUNT>
1

$$$$