71313329 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 3 13 4 13 5 13 6 13 7 13 8 13 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 6 15 3 13 14 4 5 7 9 8 10 7 8 11 12 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 3.403 3.403 3.403 2.5369 4.269 3.403 2.5369 4.269 2 4.8059 2 4.8059 3.9399 2.866 2.866 -2 2 1 0.5 0.5 -1 -0.5 -0.5 0.81 0.81 -0.81 -0.81 2.31 2.31 -2.31 8 8 8 8 8 8 3 3 4 5 6 6 4 5 7 8 7 8 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.9 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180622000000000000000000000000000000000000000300000000000000000010000001E0010080000080C81900030C680400200800024424000820000202200088800066C8808262282919380700064D01108D807B040000000400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-1-(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trienol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino(1,2,3,4,5,6-<SUP>13</SUP>C<SUB>6</SUB>)cyclohexa-1,3,5-trien-1-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-azanyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2/i1+1,2+1,3+1,4+1,5+1,6+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PLIKAWJENQZMHA-IDEBNGHGSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 115.07289286 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H7NO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 115.082 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [13CH]1=[13CH][13C](=[13CH][13CH]=[13C]1N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 115.07289286 8 0 0 0 0 0 0 6 1 4