Mrv1652307282022272D
14 14 0 0 0 0 999 V2000
1.4289 0.8250 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
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 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
2.1434 1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 Cl 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 -1.2375 0.0000 Cl 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
-0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 2 0 0 0 0
6 4 2 0 0 0 0
6 5 1 0 0 0 0
7 1 1 0 0 0 0
8 2 1 0 0 0 0
9 3 1 0 0 0 0
10 4 1 0 0 0 0
11 5 1 0 0 0 0
12 6 1 0 0 0 0
13 12 2 0 0 0 0
14 12 2 0 0 0 0
M END
> <DATABASE_ID>
CDB006278
> <DATABASE_NAME>
CDB
> <SMILES>
ClC1=C(Cl)C(Cl)=C(C(Cl)=C1Cl)N(=O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9
> <INCHI_KEY>
LKPLKUMXSAEKID-UHFFFAOYSA-N
> <FORMULA>
C6Cl5NO2
> <MOLECULAR_WEIGHT>
295.335
> <EXACT_MASS>
292.837166784
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
14
> <JCHEM_AVERAGE_POLARIZABILITY>
21.862228235576715
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,2,3,4,5-pentachloro-6-nitrobenzene
> <ALOGPS_LOGP>
4.73
> <JCHEM_LOGP>
4.933453387
> <ALOGPS_LOGS>
-5.81
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
45.82
> <JCHEM_REFRACTIVITY>
57.4067
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.60e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
pentachloronitrobenzene
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB006278
> <GENERIC_NAME>
Quintozene
$$$$