59140706 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 2 11 2 12 2 13 2 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 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 127 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180622000000000000000000000000000000000000000300000000000000000010000001E00000800000C0481980030068000020090062042000022000020200008880006088808A62282111280700024C01108980F80C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,5,6-tetradeuterio-4-hydroxy-benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,5,6-tetradeuterio-4-hydroxybenzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,5,6-tetradeuterio-4-hydroxybenzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,5,6-tetradeuterio-4-hydroxybenzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,5,6-tetradeuterio-4-oxidanyl-benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,5,6-tetradeuterio-4-hydroxy-benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H5NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H/i1D,2D,3D,4D InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CVNOWLNNPYYEOH-RHQRLBAQSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 123.062220767 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H5NO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 123.14 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C#N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [2H]C1=C(C(=C(C(=C1C#N)[2H])[2H])O)[2H] 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 2021.10.14 123.062220767 9 0 0 0 0 0 0 4 1 -1