Mrv1572004191602262D          

 14 15  0  0  0  0            999 V2000
    3.5884    2.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613    0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173    0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    1.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    2.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14  1  1  0  0  0  0
 14  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008464

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=CC=C1C1=NC(=N)NN1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N4O/c1-14-7-5-3-2-4-6(7)8-11-9(10)13-12-8/h2-5H,1H3,(H3,10,11,12,13)

> <INCHI_KEY>
VPYFFIZLDRLOFQ-UHFFFAOYSA-N

> <FORMULA>
C9H10N4O

> <MOLECULAR_WEIGHT>
190.206

> <EXACT_MASS>
190.085460958

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.276856266150556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-methoxyphenyl)-2,3-dihydro-1H-1,2,4-triazol-3-imine

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
0.6456362800000003

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.5940230148279

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.827959777683699

> <JCHEM_PKA_STRONGEST_BASIC>
2.777064834264471

> <JCHEM_POLAR_SURFACE_AREA>
69.5

> <JCHEM_REFRACTIVITY>
84.00110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-methoxyphenyl)-1,2-dihydro-1,2,4-triazol-3-imine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Amine modified monomer acrylate (generic)

> <CAS>
250965

$$$$