58170618 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 17 7 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 5 6 7 7 7 8 8 8 9 9 10 11 11 12 10 6 11 4 6 7 13 5 14 15 8 16 17 9 18 19 20 21 22 23 10 24 12 12 25 26 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 3 4 6 7 13 3 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 4.5981 4.5981 2.866 2.866 2 3.732 2 2 3.732 4.5981 5.4641 5.4641 2.866 3.0781 3.4766 1.788 1.3894 2.31 1.4631 1.69 1.38 2 2.62 3.1951 6.001 6.001 2.75 -0.25 -0.25 -1.25 -1.75 0.25 0.25 -2.75 1.25 1.75 0.25 1.25 0.37 -1.8326 -1.1423 -1.1674 -1.8577 0.7869 0.56 -0.2869 -2.75 -3.37 -2.75 1.56 -0.06 1.56 8 8 3 8 8 8 8 2 2 3 6 9 10 11 6 11 7 9 10 12 12 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 127 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07200000400000000000000000000000000000000002C0000000000000000018000001C02000000000D0AC116243E8092081000A0013467440082802031072008D820386698082062C19391842008608000C8C8071080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-chloro-2-(1-methylbutyl)pyridine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-chloro-2-pentan-2-ylpyridine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-chloro-2-pentan-2-ylpyridine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-chloro-2-pentan-2-ylpyridine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-chloranyl-2-pentan-2-yl-pyridine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-chloro-2-(1-methylbutyl)pyridine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H14ClN/c1-3-4-8(2)10-7-9(11)5-6-12-10/h5-8H,3-4H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XYXXHAIFESGGOL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 183.0814771 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H14ClN Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 183.68 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(C)C1=NC=CC(=C1)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(C)C1=NC=CC(=C1)Cl 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 2021.05.07 183.0814771 12 1 0 1 0 0 0 0 1 -1