Mrv1572004251603032D          

 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
    3.2789   -0.4125    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
    1.7798    1.0799    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
    1.2949    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM021350

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1C=CC=C2NNN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,7,9H

> <INCHI_KEY>
NPZTUJOABDZTLV-UHFFFAOYSA-N

> <FORMULA>
C6H5N3O

> <MOLECULAR_WEIGHT>
135.126

> <EXACT_MASS>
135.043261793

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.33602762563721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dihydro-1H-1,2,3-benzotriazol-4-one

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
0.34608276199999993

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.331857632755366

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.1713343217572225

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0608004481626914

> <JCHEM_POLAR_SURFACE_AREA>
53.49

> <JCHEM_REFRACTIVITY>
59.66870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dihydro-1,2,3-benzotriazol-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Hydroxybenzotriazole

> <CAS>
26725-51-9

> <SYNONYMS>
4-hydroxy-1H-benzotriazole

$$$$