70125993 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 8 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 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 15 15 16 16 8 18 14 26 17 27 18 28 18 7 8 9 10 11 12 13 19 15 20 16 21 14 22 14 23 17 24 17 25 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 2 1 2 1 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 28 4.269 6.001 6.001 2.5369 3.403 6.001 6.001 5.135 6.8671 5.135 6.8671 5.135 6.8671 6.001 5.135 6.8671 6.001 3.403 7.404 4.5981 7.404 4.5981 7.404 4.5981 7.404 6.538 6.538 2 -0.5 -3.5 3.5 -0.5 -2 -0.5 0.5 -1 -1 1 1 -2 -2 -2.5 2 2 2.5 -1 -0.69 0.69 0.69 -2.31 -2.31 2.31 2.31 -3.81 3.81 -0.81 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 9 10 11 12 13 15 16 8 9 10 11 12 13 15 16 14 14 17 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 285 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703800000000000000000000000000000000000000306000000000000000014000001A00000800000C04809800300E800006008802204208000208002020000888000608881C272286311A80722025C0150CB80780E0FC0EA0000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [5-hydroxy-2-(4-hydroxyphenyl)phenyl] hydrogen carbonate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 carbonic acid [5-hydroxy-2-(4-hydroxyphenyl)phenyl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [5-hydroxy-2-(4-hydroxyphenyl)phenyl] hydrogen carbonate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [5-hydroxy-2-(4-hydroxyphenyl)phenyl] hydrogen carbonate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(4-hydroxyphenyl)-5-oxidanyl-phenyl] hydrogen carbonate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 carbonic acid [5-hydroxy-2-(4-hydroxyphenyl)phenyl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H10O5/c14-9-3-1-8(2-4-9)11-6-5-10(15)7-12(11)18-13(16)17/h1-7,14-15H,(H,16,17) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NQWFJTVAMYQCRN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 246.05282342 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H10O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 246.21 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1C2=C(C=C(C=C2)O)OC(=O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1C2=C(C=C(C=C2)O)OC(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 87 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 246.05282342 18 0 0 0 0 0 0 0 1 -1