233
  Mrv0541 02231214322D          

 11 11  0  0  0  0            999 V2000
    2.0930    0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00233

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Aminosalicylic Acid

> <SYNONYMS>
4-aminosalicylic acid; 4-ASA; Amino-PAS; Aminosalicylate Sodium; APAS; P-Aminosalicylic Acid; Para-Amino Salicylic Acid; Para-aminosalicylic acid; PAS; PASK

> <BRANDS>
Aminopar; Aminox; Apacil; Deapasil; Entepas; Ferrosan; Gabbropas; Hellipidyl; Kyselina P-Aminosalicylova; Neopasalate; Osacyl; Pamacyl; Pamisyl; Para-Pas; Paramycin; Parasal; Parasalicil; Parasalindon; PAS-C; Pasa; Pasalon; Pasara; Pascorbic; Pasdium; Pasem; Paser; Pasmed; Pasnodia; Pasolac; Propasa; Rezipas; Sanipirol-4; Sanipriol-4

> <CHEMICAL_FORMULA>
C7H7NO3

> <MOLECULAR_WEIGHT>
153.1354

> <EXACT_MASS>
153.042593095

> <IUPAC_NAME>
4-amino-2-hydroxybenzoic acid

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)

> <INCHI_KEY>
InChIKey=WUBBRNOQWQTFEX-UHFFFAOYSA-N

> <SMILES>
NC1=CC(O)=C(C=C1)C(O)=O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_ACIDIC_PKA>
13.22

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.83

> <ALOGPS_LOGS>
-1.1

> <JCHEM_POLARIZABILITY>
14.29

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
40

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

$$$$