22406156 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 7 16 17 18 4 14 15 5 6 8 10 9 11 8 9 12 13 1 1 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 17 18 4.4768 0.5369 4.4768 4.4768 3.6108 5.3429 4.4768 3.6108 5.3429 3.0739 5.8798 3.0739 5.8798 5.0138 3.9399 3.9399 1.0739 0 0.31 2.06 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 2.37 2.37 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 3 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 00000371C0623000000000000000000000000000000000000000300000000000000000010000001E0010080000080C81900030C680400200800024424000820000202200088800066C8808262282919380700064D01108D807B040000000400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-aminophenol;hydrate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-aminophenol;hydrate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-aminophenol;hydrate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-aminophenol;hydrate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-azanylphenol;hydrate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-aminophenol;hydrate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C6H7NO.H2O/c7-5-1-3-6(8)4-2-5;/h1-4,8H,7H2;1H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WFHPYJZLCJJROR-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 127.063328530 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C6H9NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 127.14 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1N)O.O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1N)O.O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 47.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 127.063328530 9 0 0 0 0 0 0 0 2 -1