11083886 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 7 6 6 6 6 6 6 6 1 1 1 1 1 10 3 11 3 1 1 2 3 3 4 4 4 5 5 6 6 7 8 3 14 9 5 6 7 8 9 7 10 8 11 12 13 1 1 3 2 1 2 1 1 1 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 3.403 3.403 3.403 3.403 4.269 2.5369 4.269 2.5369 3.403 4.8059 2 4.8059 2 3.9399 2.345 -2.655 1.345 -0.655 0.845 0.845 -0.155 -0.155 -1.655 1.155 1.155 -0.465 -0.465 2.655 8 8 8 8 8 8 3 3 4 4 5 6 5 6 7 8 7 8 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 127 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0000037180622000000000000000000000000000000000000000300000000000000000010000001E00000800000C0481980030068000020090062042000022000020200008880006088808A62282111280700024C01108980F80C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-3,5-ditritio-benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-3,5-ditritiobenzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-3,5-ditritiobenzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-3,5-ditritiobenzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-oxidanyl-3,5-ditritio-benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-3,5-ditritio-benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C7H5NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H/i3T,4T InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CVNOWLNNPYYEOH-PZFLKRBQSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 123.053562282 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C7H5NO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 123.14 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C#N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [3H]C1=CC(=CC(=C1O)[3H])C#N 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 2021.05.07 123.053562282 9 0 0 0 0 0 0 2 1 -1