57369398 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 4 13 8 13 9 13 12 13 13 13 14 13 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 15 16 17 14 27 15 28 16 29 6 8 9 7 10 11 7 18 19 12 20 13 21 16 22 15 23 14 24 14 25 17 17 26 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 6 4 18 7 5 19 3 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 3.403 6.001 2.5369 3.403 4.269 3.403 4.269 4.269 2.5369 3.403 5.135 4.269 2.5369 3.403 5.135 3.403 4.269 2.866 4.8059 4.8059 2 2.866 5.672 4.8059 2 4.269 2.866 6.001 2.5369 -3.905 3.595 3.595 -0.905 1.595 0.095 0.595 -1.405 -1.405 2.095 2.095 -2.405 -2.405 -2.905 3.095 3.095 3.595 0.405 0.285 -1.095 -1.095 1.785 1.785 -2.715 -2.715 4.215 -4.215 4.215 4.215 8 8 8 8 1 8 8 8 8 8 8 8 8 4 4 5 5 6 8 9 10 11 12 13 15 16 8 9 10 11 7 12 13 16 15 14 14 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 246 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703000000000000000000000000000000000000000306000000000000000014000001A00000800000C0480980030068000020080022042000002000020200008880006088808272282111280700025C01508980780E0140E20000108000000004000021000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)vinyl]benzene-1,3-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-(4-hydroxy-1-(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trienyl)ethenyl]benzene-1,3-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-(4-hydroxy(1,2,3,4,5,6-<SUP>13</SUP>C<SUB>6</SUB>)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene-1,3-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene-1,3-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-(4-oxidanyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene-1,3-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)vinyl]resorcinol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/i3+1,4+1,5+1,6+1,10+1,12+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LUKBXSAWLPMMSZ-GKRSICBQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 234.09877325 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H12O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 234.20 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C=C1O)O)C=C[13C]2=[13CH][13CH]=[13C]([13CH]=[13CH]2)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 60.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 234.09877325 17 0 0 0 1 0 1 6 1 -1