Mrv1652303202019002D          

  9  9  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3520

> <DATABASE_NAME>
t3db

> <SMILES>
N=C1NC(=N)NC(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)

> <INCHI_KEY>
JDSHMPZPIAZGSV-UHFFFAOYSA-N

> <FORMULA>
C3H6N6

> <MOLECULAR_WEIGHT>
126.1199

> <EXACT_MASS>
126.065394222

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.244712374925001

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-triazinane-2,4,6-triimine

> <ALOGPS_LOGP>
-1.87

> <JCHEM_LOGP>
-0.6635271439999999

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.176350477302485

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.112796421897681

> <JCHEM_PKA_STRONGEST_BASIC>
23.06535084226821

> <JCHEM_POLAR_SURFACE_AREA>
107.64000000000001

> <JCHEM_REFRACTIVITY>
62.1438

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
melamine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3520

> <NAME>
Melamine

> <CAS>
108-78-1

> <SYNONYMS>
1,3, 5-Triazine-2,4,6-triamine; 1,3,5-Triazine-2,4,6(1H,3H,5H)-triimine; 1,3,5-Triazine-2,4,6-triamine; 2,4, 6-Triamino-1,3,5-triazine; 2,4,6-Triamino-1,3,5-triazine; 2,4,6-Triamino-S-Triazine; 2,4,6-Triaminotriazine; 2,4,6-Tris(1-aziridinyl)-S-triazine; 4,6-Diamino-1,2-dihydro-2-imino-S-Triazine; ADK Stab ZS 27; Aero; Cyanuramide; Cyanuric triamide; Cyanurotriamide; Cyanurotriamine; Cyanurtriamide; Cymel; DG 002 (amine); Hicophor PR; Isomelamine; Mark ZS 27; Pluragard; Pluragard C 133; S-Triazinetriamine; Spinflam ML 94M; Sym-triaminotriazine; Teoharn; Theoharn; Triaminotriazine; Virset 656-4; Yukamelamine

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Aromatic Hydrocarbon; Pesticide; Amine; Food Toxin; Metabolite; Lachrymator; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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