68612057 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 11 8 19 12 23 12 5 17 18 6 7 9 13 10 14 9 10 15 16 12 20 21 22 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 1.403 7.0749 6.2089 1.403 1.403 0.5369 2.269 1.403 0.5369 2.269 5.3429 6.2089 0 2.8059 0 2.8059 1.9399 0.866 0.866 5.6529 4.8059 5.0329 7.6118 0.31 2.7915 1.2915 4.31 3.31 2.81 2.81 1.31 1.81 1.81 2.7915 2.2915 3.12 3.12 1.5 1.5 4.62 4.62 0 3.3285 3.1015 2.2546 2.4815 8 8 8 8 8 8 5 5 6 7 8 8 6 7 9 10 9 10 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 97.9 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371C0723000000000000000000000000000000000000000300000000000000000010000001E0010080000080C81900032CE80400200880024D24800820000202200088800066C8808262282919380700064D01108D807B040000000400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid;4-aminophenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid;4-aminophenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid;4-aminophenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid;4-aminophenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-azanylphenol;ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid;4-aminophenol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C6H7NO.C2H4O2/c7-5-1-3-6(8)4-2-5;1-2(3)4/h1-4,8H,7H2;1H3,(H,3,4) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GWADWHPPUAQCBL-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 169.07389321 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C8H11NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 169.18 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)O.C1=CC(=CC=C1N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)O.C1=CC(=CC=C1N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 169.07389321 12 0 0 0 0 0 0 0 2 -1