10758 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 4 17 10 4 5 6 10 11 7 12 8 13 9 14 9 15 16 1 1 3 1 2 1 1 1 1 1 2 1 2 1 1 1 1 4 1 3 10 11 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 4.5981 2 3.732 3.732 2.866 4.5981 2.866 4.5981 3.732 2.866 4.269 2.3291 5.135 2.3291 5.135 3.732 4.5981 1.44 1.94 -0.06 0.94 -0.56 -0.56 -1.56 -1.56 -2.06 1.44 0.63 -0.25 -0.25 -1.87 -1.87 -2.68 2.06 8 8 3 8 8 8 8 3 3 4 5 6 7 8 5 6 1 7 8 9 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 141 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180722000000000000000000000000000000000000000300000000000000000010000001E00000800000C14A1980230008000020090062042000002000020000008880000088808B62280111080700024C00108980F80C0A00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxy-2-phenyl-acetonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxy-2-phenylacetonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxy-2-phenylacetonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxy-2-phenylacetonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-oxidanyl-2-phenyl-ethanenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxy-2-phenyl-acetonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NNICRUQPODTGRU-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 133.052763847 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H7NO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 133.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(C#N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(C#N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 44 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 133.052763847 10 1 0 1 0 0 0 0 1 -1