140539 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 9 9 10 11 8 8 11 4 5 7 6 8 9 12 10 13 11 14 10 15 16 17 1 2 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 2.866 2 3.732 3.732 4.626 4.626 2.866 2.866 5.5321 5.5321 2 4.6188 4.6188 2.866 6.0678 6.0678 1.4631 -1.5173 -0.0173 0.9827 -0.0173 1.5173 -0.552 1.4827 -0.5173 1.0035 -0.0381 0.9827 2.1373 -1.172 2.1027 1.3156 -0.3502 1.2927 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 3 4 4 5 6 7 9 8 11 4 5 7 6 8 9 10 11 10 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 138 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 1 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 00000371807200000400000000000000000000000000000000003C4000000000000000B1F000001C02000000000C02C11A243C80D2081000A0023067440082802031062008D8203866980820E2C19391842008608000C8C8071080800E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1-chloroisoquinoline IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1-chloroisoquinoline IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1-chloroisoquinoline IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1-chloranylisoquinoline IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 1-chloroisoquinoline InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C9H6ClN/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 MSQCQINLJMEVNJ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 163.018877 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C9H6ClN Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 163.60364 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C2C(=C1)C=CN=C2Cl SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C2C(=C1)C=CN=C2Cl Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 12.9 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 163.018877 11 0 0 0 0 0 0 0 1 1