65395626 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 8 7 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 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 8 9 11 5 6 7 11 8 17 18 9 19 20 10 21 22 23 24 25 26 12 13 14 27 15 28 16 29 16 30 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 18 19 20 21 22 23 24 25 26 27 28 29 30 7.5 3 2 3 3.866 2.134 3.5 3.866 2.134 4.5 2.5 5 5 6 6 6.5 4.4766 4.0781 1.9219 1.5234 3.6077 2.9174 4.0781 4.4766 1.5234 1.9219 4.69 4.69 6.31 6.31 1 -1.866 1.866 0.134 -0.366 -0.366 1 -1.366 -1.366 1 1 0.134 1.866 0.134 1.866 1 -0.4737 0.2166 0.2166 -0.4737 1.6106 1.212 -1.9486 -1.2584 -1.2584 -1.9486 -0.403 2.403 -0.403 2.403 8 8 8 8 8 8 10 10 12 13 14 15 12 13 14 15 16 16 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 269 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0722000040000000000000000000000000000000000344000000000000000010000001E02000000000E02A1982230008000040090062042000002000020050008880000028808A02281131082200024800008880F80C0F00F04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(4-chlorophenyl)methyl]tetrahydropyran-4-carbonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(4-chlorophenyl)methyl]-4-oxanecarbonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(4-chlorophenyl)methyl]oxane-4-carbonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(4-chlorophenyl)methyl]oxane-4-carbonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(4-chlorophenyl)methyl]oxane-4-carbonitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-chlorobenzyl)tetrahydropyran-4-carbonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H14ClNO/c14-12-3-1-11(2-4-12)9-13(10-15)5-7-16-8-6-13/h1-4H,5-9H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NWBMSLXJGRSPES-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 235.0763918 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H14ClNO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 235.71 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1COCCC1(CC2=CC=C(C=C2)Cl)C#N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1COCCC1(CC2=CC=C(C=C2)Cl)C#N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 33 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 235.0763918 16 0 0 0 0 0 0 0 1 -1