45788682 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 11 2 12 2 13 2 14 2 15 2 16 2 17 2 1 2 2 3 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 4 9 4 5 6 11 7 12 13 14 15 16 17 8 18 10 19 10 20 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 3.62 4.486 3.62 3.62 3.9621 2.62 2.754 2.754 4.486 3.62 4.24 4.1742 4.5446 3.3794 2 2.62 2.408 2.217 2.217 5.023 2.7611 0.2611 -1.2389 -0.2389 -2.1785 -1.2389 0.2611 1.2611 1.2611 1.7611 -1.2389 -2.7611 -1.9665 -2.3906 -1.2389 -0.6189 -1.8215 -0.0489 1.5711 1.5711 8 8 8 8 8 8 2 2 4 7 8 9 4 9 7 8 10 10 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 103 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07200000400000000000000000000000000000000002C0000000000000000018000001C02000000000D0AC116243E8092081000A0013467440082802031072008D8203866980820E2C19391C42008608000C8C8071080400C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-chloro-2-[1,2,2,2-tetradeuterio-1-(trideuteriomethyl)ethyl]pyridine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)pyridine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)pyridine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)pyridine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-chloranyl-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)pyridine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-chloro-2-[1,2,2,2-tetradeuterio-1-(trideuteriomethyl)ethyl]pyridine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H10ClN/c1-6(2)8-4-3-7(9)5-10-8/h3-6H,1-2H3/i1D3,2D3,6D InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZMIHLLNNQVJXDJ-NWOXSKRJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 162.0941142 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H10ClN Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 162.67 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C1=NC=C(C=C1)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [2H]C([2H])([2H])C([2H])(C1=NC=C(C=C1)Cl)C([2H])([2H])[2H] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 12.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 162.0941142 10 0 0 0 0 0 0 7 1 -1