19931688 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 13 13 15 16 16 17 7 12 25 14 26 15 27 7 8 9 7 10 11 12 18 13 19 15 20 16 21 14 14 22 17 17 23 24 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 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 3.403 2.5369 4.269 7.7331 4.269 5.135 4.269 3.403 5.135 6.001 5.135 3.403 5.135 4.269 6.8671 6.001 6.8671 2.866 5.672 6.001 4.5981 5.672 6.001 7.404 2 4.8059 8.27 1.655 -1.845 -2.845 1.155 0.155 1.655 1.155 -0.345 -0.345 1.155 2.655 -1.345 -1.345 -1.845 1.655 3.155 2.655 -0.035 -0.035 0.535 2.965 -1.655 3.775 2.965 -1.535 -3.155 1.465 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 9 10 11 12 13 15 16 8 9 10 11 12 13 15 16 14 14 17 17 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 279 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703800000000000000000000000000000000000000306000000000000000014000001A00000800000C048098003006800002008802A05200000200002420000888010688C809263282151280710124C0110999878ACCF0CE20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3,4-dihydroxyphenyl)-(3-hydroxyphenyl)methanone IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3,4-dihydroxyphenyl)-(3-hydroxyphenyl)methanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3,4-dihydroxyphenyl)-(3-hydroxyphenyl)methanone IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3,4-dihydroxyphenyl)-(3-hydroxyphenyl)methanone IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [3,4-bis(oxidanyl)phenyl]-(3-hydroxyphenyl)methanone IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3,4-dihydroxyphenyl)-(3-hydroxyphenyl)methanone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H10O4/c14-10-3-1-2-8(6-10)13(17)9-4-5-11(15)12(16)7-9/h1-7,14-16H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WVWMZIXXIMKKOU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 230.05790880 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H10O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 230.22 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC(=C1)O)C(=O)C2=CC(=C(C=C2)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC(=C1)O)C(=O)C2=CC(=C(C=C2)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 77.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 230.05790880 17 0 0 0 0 0 0 0 1 -1