70566942 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 8 8 8 8 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 5 5 6 6 7 8 9 9 10 10 11 12 12 13 13 14 14 16 7 23 8 24 11 25 15 26 6 8 9 7 10 12 13 11 17 14 18 16 15 19 16 20 15 21 22 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 2 1 2 1 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 2.5369 6.001 2.5369 4.269 4.269 4.269 3.403 5.135 3.403 5.135 3.403 3.403 5.135 5.135 4.269 4.269 2.866 5.672 2.866 5.672 5.672 4.269 2 6.538 2.5369 4.8059 -0.155 0.845 2.845 -3.155 0.845 -0.155 -0.655 1.345 1.345 -0.655 2.345 -1.655 2.345 -1.655 -2.155 2.845 1.035 -0.345 -1.965 2.655 -1.965 3.465 -0.465 1.155 3.465 -3.465 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 8 9 10 11 12 13 14 8 9 7 10 12 13 11 14 16 15 16 15 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 233 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703800000000000000000000000000000000000000306000000000000000014000001A00000800000C0480980030068000020080022042000002000020200008880006088808272282111280700025C015089807C0E0F40EA1000108000800004200021000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2,5-dihydroxyphenyl)benzene-1,3-diol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2,5-dihydroxyphenyl)benzene-1,3-diol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2,5-dihydroxyphenyl)benzene-1,3-diol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2,5-dihydroxyphenyl)benzene-1,3-diol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2,5-bis(oxidanyl)phenyl]benzene-1,3-diol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2,5-dihydroxyphenyl)resorcinol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H10O4/c13-7-2-4-11(15)10(5-7)9-3-1-8(14)6-12(9)16/h1-6,13-16H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WUPQHSUMNZGMHA-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 218.05790880 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H10O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 218.20 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1O)O)C2=C(C=CC(=C2)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1O)O)C2=C(C=CC(=C2)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 80.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 218.05790880 16 0 0 0 0 0 0 0 1 -1