69476808 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 8 5 13 4 5 15 16 6 7 8 9 17 10 18 12 11 19 11 20 22 14 21 14 23 24 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 2.866 4.5981 2.866 2.866 3.732 3.732 2 3.732 3.732 2 2.866 4.5981 5.4641 5.4641 2.654 2.2554 4.269 1.4631 4.269 1.4631 4.5981 2.866 6.001 6.001 2.5 0.5 0.5 -0.5 1 -1 -1 2 -2 -2 -2.5 2.5 1 2 1.0826 0.3923 -0.69 -0.69 -2.31 -2.31 3.12 -3.12 0.69 2.31 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 5 6 7 8 9 10 12 13 5 13 6 7 8 9 10 12 11 11 14 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 166 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07200000400000000000000000000000000000000003C400000000000000001C000001C02000000000C0AC11E243C8092081000A0033467440082802031072008D8203866980820E2C19391C42008608000C8C8071080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzyl-3-chloro-pyridine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-chloro-2-(phenylmethyl)pyridine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzyl-3-chloropyridine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzyl-3-chloropyridine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-chloranyl-2-(phenylmethyl)pyridine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzyl-3-chloro-pyridine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H10ClN/c13-11-7-4-8-14-12(11)9-10-5-2-1-3-6-10/h1-8H,9H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YJDBTIWOEJPCGS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 203.0501770 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H10ClN Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 203.67 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CC2=C(C=CC=N2)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CC2=C(C=CC=N2)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 203.0501770 14 0 0 0 0 0 0 0 1 -1