69491223 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 9 29 5 25 26 6 27 28 7 8 12 13 10 17 11 18 10 11 19 20 14 21 15 22 16 23 16 24 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 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 19 20 21 22 23 24 25 26 27 28 29 6.2089 1.403 1.403 6.2089 1.403 6.2089 0.5369 2.269 1.403 0.5369 2.269 5.3429 7.0749 5.3429 7.0749 6.2089 0 2.8059 0 2.8059 4.8059 7.6118 4.8059 7.6118 1.9399 0.866 6.7458 5.672 0.866 0.155 0.31 4.31 4.155 3.31 3.155 2.81 2.81 1.31 1.81 1.81 2.655 2.655 1.655 1.655 1.155 3.12 3.12 1.5 1.5 2.965 2.965 1.345 1.345 4.62 4.62 4.465 4.465 0 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 8 9 9 12 13 14 15 7 8 12 13 10 11 10 11 14 15 16 16 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 134 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 00000371C0732100000000000000000000000000000000000000306000000000000000014000001F0010080000080C81900830C680400200800024424000820000202200088800066C8808262282919380700064D01108D807B040000000400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-aminophenol;4-fluoroaniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-aminophenol;4-fluoroaniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-aminophenol;4-fluoroaniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-aminophenol;4-fluoroaniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-azanylphenol;4-fluoranylaniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-aminophenol;(4-fluorophenyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C6H6FN.C6H7NO/c2*7-5-1-3-6(8)4-2-5/h1-4H,8H2;1-4,8H,7H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VJRSTKFMJJIGJX-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.10119120 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H13FN2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1N)O.C1=CC(=CC=C1N)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1N)O.C1=CC(=CC=C1N)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 72.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.10119120 16 0 0 0 0 0 0 0 2 -1