Mrv1652306031608212D          

 16 16  0  0  0  0            999 V2000
    0.3175    1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320   -0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -1.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114    0.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8017   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767   -0.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.3728    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  1  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
  9  7  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044531

> <DATABASE_NAME>
chemdb

> <SMILES>
C1CO1.CC1CO1.CC1=C(N)C(N)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2.C3H6O.C2H4O/c1-5-3-2-4-6(8)7(5)9;1-3-2-4-3;1-2-3-1/h2-4H,8-9H2,1H3;3H,2H2,1H3;1-2H2

> <INCHI_KEY>
CWIWAOOZSPKHHY-UHFFFAOYSA-N

> <FORMULA>
C12H20N2O2

> <MOLECULAR_WEIGHT>
224.304

> <EXACT_MASS>
224.152477892

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
13.640191767189828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyloxirane; 3-methylbenzene-1,2-diamine; oxirane

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
0.8288152973333333

> <ALOGPS_LOGS>
-0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.807925097939984

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
40.50000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-diaminotoluene; ethylene oxide; propylene oxide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Benzenediamine, ar-methyl-, polymer with 2-methyloxirane and oxirane

> <CAS>
67800-94-6

$$$$