70076894 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 11 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 2 2 2 3 4 4 5 5 5 6 6 7 7 8 9 4 15 10 6 7 8 9 10 8 11 9 12 13 14 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 15 4.8059 1.403 1.403 1.403 1.403 2.269 0.5369 2.269 0.5369 1.403 2.8059 0 2.8059 0 1.9399 2.405 5 0 4 2 3.5 3.5 2.5 2.5 1 3.81 3.81 2.19 2.19 5.31 8 8 8 8 8 8 4 4 5 5 6 7 6 7 8 9 8 9 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 0000037180622020000000000000000000000000000000000000300000000000000000010000001E00000800000C0481980030068000020090062042000022000020200008880006088808A62282111280700024C01108980F80C0000E20000000000000004000000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C7H5NO.Na/c8-5-6-1-3-7(9)4-2-6;/h1-4,9H; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GROVQCCVWAHMOZ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 142.02688306 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C7H5NNaO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 142.11 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C#N)O.[Na] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C#N)O.[Na] 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 2021.05.07 142.02688306 10 0 0 0 0 0 0 0 2 -1