70793496 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 9 10 11 12 12 13 13 13 14 14 15 15 16 6 15 4 5 17 18 6 19 20 7 8 12 10 21 11 22 10 11 13 23 24 14 25 26 27 28 16 29 16 30 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 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 25 26 27 28 29 30 9.7942 8.0622 5.4641 6.3301 4.5981 7.1962 4.5981 3.732 2.866 3.732 2.866 7.1962 2 8.0622 8.9282 8.9282 5.8626 5.0656 5.9316 6.7287 5.135 3.732 3.732 2.3291 6.6592 1.69 1.4631 2.31 8.0622 9.4651 1.75 -0.25 0.25 -0.25 -0.25 0.25 -1.25 0.25 -1.25 -1.75 -0.25 1.25 -1.75 1.75 0.25 1.25 0.7249 0.7249 -0.7249 -0.7249 -1.56 0.87 -2.37 0.06 1.56 -1.2131 -2.06 -2.2869 2.37 -0.06 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 6 7 8 9 9 12 14 15 6 15 7 8 12 10 11 10 11 14 16 16 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 199 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07200000400000000000000000000000000000000003C400000000000000001C000001C02000000000C0AC11E243E8092081000A0033467440082802031072008D8203866980820E2C19391C42008608000C8C8071080C00E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-2-[2-(p-tolyl)ethyl]pyridine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-2-[2-(4-methylphenyl)ethyl]pyridine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-2-[2-(4-methylphenyl)ethyl]pyridine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-2-[2-(4-methylphenyl)ethyl]pyridine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloranyl-2-[2-(4-methylphenyl)ethyl]pyridine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-2-[2-(p-tolyl)ethyl]pyridine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H14ClN/c1-11-2-4-12(5-3-11)6-8-14-9-7-13(15)10-16-14/h2-5,7,9-10H,6,8H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UOHDBNWUZKVPGW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 231.0814771 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H14ClN Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 231.72 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)CCC2=NC=C(C=C2)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)CCC2=NC=C(C=C2)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 231.0814771 16 0 0 0 0 0 0 0 1 -1