Mrv0541 02241215162D          

 13 14  0  0  0  0            999 V2000
    0.7831    0.6999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410    0.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410    1.7717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831    2.0193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776    1.3600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003    0.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175   -0.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1948   -1.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527   -2.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238   -0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058   -1.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299   -1.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023364

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC=CC(OC2=NN=NN2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6N4O2/c12-5-2-1-3-6(4-5)13-7-8-10-11-9-7/h1-4,12H,(H,8,9,10,11)

> <INCHI_KEY>
DZHBTQHPZSGDOR-UHFFFAOYSA-N

> <FORMULA>
C7H6N4O2

> <MOLECULAR_WEIGHT>
178.1481

> <EXACT_MASS>
178.049075456

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.674753000333519

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(1H-1,2,3,4-tetrazol-5-yloxy)phenol

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.1100075059999999

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.063380595562682

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6531114142526073

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8448144568043148

> <JCHEM_POLAR_SURFACE_AREA>
83.92

> <JCHEM_REFRACTIVITY>
46.013600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(1H-tetrazol-5-yloxy)phenol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Melizame

> <CAS>
26921-72-2

$$$$