Mrv1572004191602592D          

 11 12  0  0  0  0            999 V2000
    2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010505

> <DATABASE_NAME>
chemdb

> <SMILES>
N1N=NC(=N1)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5N5/c1-2-5(4-7-3-1)6-8-10-11-9-6/h1-4H,(H,8,9,10,11)

> <INCHI_KEY>
SECHDFHDDVELCV-UHFFFAOYSA-N

> <FORMULA>
C6H5N5

> <MOLECULAR_WEIGHT>
147.141

> <EXACT_MASS>
147.054495181

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
13.614113503549547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2H-1,2,3,4-tetrazol-5-yl)pyridine

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
0.7188490686666668

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.18923634486415

> <JCHEM_PKA_STRONGEST_BASIC>
3.6081532985432707

> <JCHEM_POLAR_SURFACE_AREA>
67.35

> <JCHEM_REFRACTIVITY>
51.2633

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2H-1,2,3,4-tetrazol-5-yl)pyridine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methanaminium, N-[(dimethylamino)fluoromethylene]-N-methyl-, hexafluorophosphate(1-) (1:1)

> <CAS>
164298-23-1

> <SYNONYMS>
3-(2H-tetrazol-5-yl)pyridine

$$$$