Mrv1533004161504182D
17 18 0 0 0 0 999 V2000
1.3222 0.7634 0.0000 O 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
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
4.1801 2.4134 0.0000 Cl 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
4.1801 0.7634 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
4.1801 -0.0616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8946 1.1759 0.0000 O 0 5 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 2 0 0 0 0
5 6 1 0 0 0 0
5 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
7 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
M CHG 2 15 1 17 -1
M END
> <DATABASE_ID>
MMDBc0014198
> <DATABASE_NAME>
MIME
> <SMILES>
OC1=CC=C(Cl)C(=C1C1=CNC=C1Cl)[N+]([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H6Cl2N2O3/c11-6-1-2-8(15)9(10(6)14(16)17)5-3-13-4-7(5)12/h1-4,13,15H
> <INCHI_KEY>
HCTYUKFXOOTSDB-UHFFFAOYSA-N
> <FORMULA>
C10H6Cl2N2O3
> <MOLECULAR_WEIGHT>
273.07
> <EXACT_MASS>
271.9755475
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
23.35589788329993
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-chloro-2-(4-chloro-1H-pyrrol-3-yl)-3-nitrophenol
> <ALOGPS_LOGP>
3.50
> <JCHEM_LOGP>
3.5448635110000004
> <ALOGPS_LOGS>
-3.38
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.20199264610163
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.46571302044621
> <JCHEM_PKA_STRONGEST_BASIC>
-6.481569895941411
> <JCHEM_POLAR_SURFACE_AREA>
79.16
> <JCHEM_REFRACTIVITY>
63.86400000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.15e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-chloro-2-(4-chloro-1H-pyrrol-3-yl)-3-nitrophenol
> <JCHEM_VEBER_RULE>
0
$$$$