Mrv0541 04251300582D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 Cl  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
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   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    0.0000    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3787

> <DATABASE_NAME>
t3db

> <SMILES>
CCNC1=NC(N)=NC(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)

> <INCHI_KEY>
IVENSCMCQBJAKW-UHFFFAOYSA-N

> <FORMULA>
C5H8ClN5

> <MOLECULAR_WEIGHT>
173.604

> <EXACT_MASS>
173.046822988

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.44889180513271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-chloro-N2-ethyl-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.1225145343333331

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.379699764965082

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.942424727717228

> <JCHEM_PKA_STRONGEST_BASIC>
3.409007147165858

> <JCHEM_POLAR_SURFACE_AREA>
76.72

> <JCHEM_REFRACTIVITY>
47.555

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deisopropylatrazine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3787

> <NAME>
6-Deisopropylatrazine

> <CAS>
1007-28-9

> <SYNONYMS>
2-amino-4-chloro-6-(Ethylamino)-S-triazine; 2-amino-4-chloro-6-Ethylamino-S-triazine; 2-chloro-4-amino-6-Ethylamino-S-triazine; amino-2-chloro-6-Ethylamino-S-triazine; Deisopropylatrazine

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Herbicide; Synthetic Compound

$$$$