53787290 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 7 6 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 8 9 9 10 10 6 18 11 4 5 9 7 12 8 13 7 8 14 15 10 11 16 17 1 1 3 2 1 1 1 1 2 1 2 1 1 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 2.866 4.5981 2.866 2 3.732 2.866 2 3.732 2.866 2 3.732 1.4631 4.269 1.4631 4.269 2 1.4631 2.3291 -2.345 2.655 0.655 0.155 0.155 -1.345 -0.845 -0.845 1.655 2.155 2.155 0.465 0.465 -1.155 -1.155 2.775 1.845 -2.655 8 8 8 8 8 8 3 3 4 5 6 6 4 5 7 8 7 8 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 193 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0000037180722000000000000000000000000000000000000000300000000000000000010000001E00000800000C0481980030068000020090062042000022000020200008880006088808A62282111280700024C01108980F80C0800E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-hydroxyphenyl)prop-2-enenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-hydroxyphenyl)-2-propenenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-hydroxyphenyl)prop-2-enenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-hydroxyphenyl)prop-2-enenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-hydroxyphenyl)prop-2-enenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-hydroxyphenyl)acrylonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C9H7NO/c1-7(6-10)8-2-4-9(11)5-3-8/h2-5,11H,1H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DZKAISAHHPTWNO-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 2021.05.07 145.052763847 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C9H7NO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 145.16 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=C(C#N)C1=CC=C(C=C1)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=C(C#N)C1=CC=C(C=C1)O 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 2021.05.07 145.052763847 11 0 0 0 0 0 0 0 1 -1