Mrv1718011281717192D          

 10 10  0  0  0  0            999 V2000
   -2.9910   -0.0460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6584   -0.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4035   -1.3156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785   -1.3156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   -0.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731   -1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882   -2.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322   -2.4779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1237   -3.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01879

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCN1C=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H7N3O2/c9-5(10)1-2-8-4-6-3-7-8/h3-4H,1-2H2,(H,9,10)

> <INCHI_KEY>
KIJGYTNIFKJHJQ-UHFFFAOYSA-N

> <FORMULA>
C5H7N3O2

> <MOLECULAR_WEIGHT>
141.13

> <EXACT_MASS>
141.053826477

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.939116208038229

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(1H-1,2,4-triazol-1-yl)propanoic acid

> <ALOGPS_LOGP>
-1.26

> <JCHEM_LOGP>
-0.8043831466308096

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5729424366091243

> <JCHEM_PKA_STRONGEST_BASIC>
2.193014730018954

> <JCHEM_POLAR_SURFACE_AREA>
68.01

> <JCHEM_REFRACTIVITY>
44.919500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(1,2,4-triazol-1-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01879

> <NAME>
triazole propionic acid

$$$$