Mrv1533004261505342D
14 15 0 0 0 0 999 V2000
1.3222 0.7634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0367 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0367 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3222 2.4134 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4656 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4656 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4186 -0.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1637 -1.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3387 -1.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0837 -0.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2991 -0.2916 0.0000 Cl 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
3 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
2 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
9 13 1 0 0 0 0
13 14 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0013194
> <DATABASE_NAME>
MIME
> <SMILES>
NC1=C(Cl)C=CC=C1C1=CNC=C1Cl
> <INCHI_IDENTIFIER>
InChI=1S/C10H8Cl2N2/c11-8-3-1-2-6(10(8)13)7-4-14-5-9(7)12/h1-5,14H,13H2
> <INCHI_KEY>
RWAXAHFFXZKMPA-UHFFFAOYSA-N
> <FORMULA>
C10H8Cl2N2
> <MOLECULAR_WEIGHT>
227.09
> <EXACT_MASS>
226.0064537
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
21.695216165336653
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-chloro-6-(4-chloro-1H-pyrrol-3-yl)aniline
> <ALOGPS_LOGP>
3.56
> <JCHEM_LOGP>
3.079518689333333
> <ALOGPS_LOGS>
-2.74
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.35428892225527
> <JCHEM_PKA_STRONGEST_ACIDIC>
16.06606596889617
> <JCHEM_PKA_STRONGEST_BASIC>
1.9909769447785055
> <JCHEM_POLAR_SURFACE_AREA>
41.81
> <JCHEM_REFRACTIVITY>
60.263000000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.17e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-6-(4-chloro-1H-pyrrol-3-yl)aniline
> <JCHEM_VEBER_RULE>
0
$$$$