53445302 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 11 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 7 16 4 14 15 5 6 8 10 9 11 8 9 12 13 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 4.8059 1.403 1.403 1.403 0.5369 2.269 1.403 0.5369 2.269 0 2.8059 0 2.8059 1.9399 0.866 0.866 2.06 0.31 4.31 3.31 2.81 2.81 1.31 1.81 1.81 3.12 3.12 1.5 1.5 4.62 4.62 0 8 8 8 8 8 8 4 4 5 6 7 7 5 6 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 66.9 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 2 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 0000037180622020000000000000000000000000000000000000300000000000000000010000001E0010080000080C81900030C680400200800024424000820000202200088800066C8808262282919380700064D01108D807B040000000400000000000000080000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C6H7NO.Na/c7-5-1-3-6(8)4-2-5;/h1-4,8H,7H2; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JVUOZFIKJGZTCN-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 132.04253313 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C6H7NNaO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 132.12 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1N)O.[Na] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1N)O.[Na] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 46.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 132.04253313 9 0 0 0 0 0 0 0 2 -1