95447 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 30 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 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 3 23 4 24 4 5 17 6 18 7 9 8 10 11 19 12 20 13 21 14 22 15 25 16 26 15 27 16 28 29 30 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 3 1 4 5 17 3 1 4 2 3 6 18 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 30 2.5369 5.135 3.403 4.269 3.403 4.269 2.5369 5.135 4.269 3.403 2.5369 5.135 4.269 3.403 3.403 4.269 3.403 4.269 2 5.672 4.8059 2.866 2 5.672 2 5.672 4.8059 2.866 3.403 4.269 0.25 -0.25 -0.25 0.25 -1.25 1.25 -1.75 1.75 -1.75 1.75 -2.75 2.75 -2.75 2.75 -3.25 3.25 0.37 -0.37 -1.44 1.44 -1.44 1.44 -0.06 0.06 -3.06 3.06 -3.06 3.06 -3.87 3.87 3 3 8 8 8 8 8 8 8 8 8 8 8 8 3 4 5 5 6 6 7 8 9 10 11 12 13 14 1 2 7 9 8 10 11 12 13 14 15 16 15 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 171 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703000000000000000000000000000000000000000306000000000000000014000001A00000800000C14A0980230008000020080022042000002000020000008880000088809362280111080700024C00109980780C0E00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-diphenylethane-1,2-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-diphenylethane-1,2-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-diphenylethane-1,2-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-diphenylethane-1,2-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-diphenylethane-1,2-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-diphenylethane-1,2-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IHPDTPWNFBQHEB-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 214.099379685 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H14O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 214.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(C(C2=CC=CC=C2)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(C(C2=CC=CC=C2)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 40.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 214.099379685 16 2 0 2 0 0 0 0 1 -1