7964 1 2 3 4 5 6 7 8 9 10 11 12 17 6 6 6 6 6 6 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 2 3 4 5 8 6 9 7 10 7 11 12 1 2 1 1 1 2 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 2.866 2.866 2 3.732 2 3.732 2.866 1.4631 4.269 1.4631 4.269 2.866 1.5 0.5 0 0 -1 -1 -1.5 0.31 0.31 -1.31 -1.31 -2.12 8 8 8 8 8 8 2 2 3 4 5 6 3 4 5 6 7 7 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 46.1 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371806000000400000000000000000000000000000000003000000000000000000100000018020000000008028010203000800000008000204200000200002005000888000002880820228113108020002080000888070000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 chlorobenzene IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 chlorobenzene IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 chlorobenzene IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 chloranylbenzene IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 chlorobenzene InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 MVPPADPHJFYWMZ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 112.007978 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C6H5Cl Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 112.5569 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C=C1)Cl SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C=C1)Cl Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 0 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 112.007978 7 0 0 0 0 0 0 0 1 1