Mrv1572004191603282D          

 10 11  0  0  0  0            999 V2000
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 O   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
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012229

> <DATABASE_NAME>
chemdb

> <SMILES>
ON1N=NC2=C1N=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N4O/c10-9-5-4(7-8-9)2-1-3-6-5/h1-3,10H

> <INCHI_KEY>
FPIRBHDGWMWJEP-UHFFFAOYSA-N

> <FORMULA>
C5H4N4O

> <MOLECULAR_WEIGHT>
136.114

> <EXACT_MASS>
136.038510765

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.790080115594288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3H-[1,2,3]triazolo[4,5-b]pyridin-3-ol

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-0.22123324399999988

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.877687161214695

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3033661697725534

> <JCHEM_POLAR_SURFACE_AREA>
63.83

> <JCHEM_REFRACTIVITY>
43.9377

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-7-azabenzotriazole

> <JCHEM_VEBER_RULE>
0

> <NAME>
3H-1,2,3-Triazolo[4,5-b]pyridine, 3-hydroxy-

> <CAS>
39968-33-7

$$$$