14669438 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 7 23 12 5 6 14 15 7 12 16 8 9 17 18 10 19 11 20 13 21 13 22 1 1 1 3 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 5 4 7 12 16 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 2.866 4.5981 5.4641 2.866 3.732 2.866 3.732 2 3.732 2 3.732 4.5981 2.866 2.654 2.2554 4.269 3.52 3.1215 1.4631 4.269 1.4631 4.269 4.5981 -3.31 2.69 0.19 0.69 1.19 -0.31 2.19 -0.81 -0.81 -1.81 -1.81 0.69 -2.31 1.2726 0.5823 1.5 2.7726 2.0823 -0.5 -0.5 -2.12 -2.12 3.31 3 8 8 8 8 8 8 5 6 6 8 9 10 11 4 8 9 10 11 13 13 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 190 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371C0722000040000000000000000000000000000000000300000000000000000010000001E02000800000D02A1982230008000020090062042000002000020050008880000028808B02281131080600024800008880F80C0E00E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4-chlorophenyl)methyl]-3-hydroxy-propanenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4-chlorophenyl)methyl]-3-hydroxypropanenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4-chlorophenyl)methyl]-3-hydroxypropanenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4-chlorophenyl)methyl]-3-hydroxypropanenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4-chlorophenyl)methyl]-3-oxidanyl-propanenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-chlorobenzyl)-3-hydroxy-propionitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H10ClNO/c11-10-3-1-8(2-4-10)5-9(6-12)7-13/h1-4,9,13H,5,7H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XUYUWBQKTKJMRD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 195.0450916 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H10ClNO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 195.64 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1CC(CO)C#N)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1CC(CO)C#N)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 44 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 195.0450916 13 1 0 1 0 0 0 0 1 -1