Mrv1572004221606552D          

  9  9  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  2  0  0  0  0
  9  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020684

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)CN1C=NN=N1

> <INCHI_IDENTIFIER>
InChI=1S/C3H4N4O2/c8-3(9)1-7-2-4-5-6-7/h2H,1H2,(H,8,9)

> <INCHI_KEY>
GRWAIJBHBCCLGS-UHFFFAOYSA-N

> <FORMULA>
C3H4N4O2

> <MOLECULAR_WEIGHT>
128.091

> <EXACT_MASS>
128.033425385

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.114796380544202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1H-1,2,3,4-tetrazol-1-yl)acetic acid

> <ALOGPS_LOGP>
-2.32

> <JCHEM_LOGP>
-1.1693049863333331

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8912963846567665

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0812215836565664

> <JCHEM_POLAR_SURFACE_AREA>
80.9

> <JCHEM_REFRACTIVITY>
39.6192

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetrazol-1-ylacetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
1H-Tetrazol-1-acetic acid

> <CAS>
21732-17-2

$$$$