Mrv1572004221606542D          

 13 13  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.7145    1.2375    0.0000 C   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
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  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
    1.4289   -0.0000    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
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
 13  1  1  0  0  0  0
 13  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020644

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C1=NC(Cl)=C(Cl)N=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C6H5Cl2N3O2/c1-13-6(12)2-5(9)11-4(8)3(7)10-2/h1H3,(H2,9,11)

> <INCHI_KEY>
USYMCUGEGUFUBI-UHFFFAOYSA-N

> <FORMULA>
C6H5Cl2N3O2

> <MOLECULAR_WEIGHT>
222.03

> <EXACT_MASS>
220.9758818

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
18.753326260537243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-amino-5,6-dichloropyrazine-2-carboxylate

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.7912035343333332

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.317385535487947

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9587262327065167

> <JCHEM_POLAR_SURFACE_AREA>
78.10000000000001

> <JCHEM_REFRACTIVITY>
50.1436

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-amino-5,6-dichloropyrazine-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methyl 3-amino-5,6-dichloropyrazine-2-carboxylate

> <CAS>
1458-18-0

$$$$