10207 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 8 8 8 6 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 2 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 12 12 13 14 14 15 16 17 17 18 18 19 19 20 13 28 10 11 16 29 18 30 7 11 12 10 13 9 10 16 11 17 14 21 15 15 18 22 19 20 23 24 25 20 26 27 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 2 1 1 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 27 28 29 30 6.4144 4.666 4.666 2.9176 9.0641 5.5321 5.5321 3.8 3.8 4.666 4.666 6.426 6.426 7.3321 7.3321 2.9061 2.9061 8.1962 2 2 6.4188 7.8678 2.9132 7.7958 8.5929 1.4643 1.4643 6.9478 2.3843 9.5998 1.8592 1.8246 -2.1754 1.8592 -0.7029 -0.6754 0.3246 0.3246 -0.6754 0.8246 -1.1754 -1.21 0.8593 -0.6962 0.3454 0.8593 -1.21 -1.1995 0.3454 -0.6962 -1.83 0.6575 -1.83 -1.673 -1.676 0.6575 -1.0083 2.1754 2.1754 -1.015 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 8 8 9 12 13 14 16 17 19 7 12 13 9 16 17 14 15 15 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 421 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07038000000000000000000000000000000000000003060C0000000000000C14000001A00000800000C04A098023006800002008802A05200000200002420000888010608C808363682151280714024E011089987CBECF48EC0000300001800008000060000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(hydroxymethyl)-1,8-bis(oxidanyl)anthracene-9,10-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,8-dihydroxy-3-methylol-9,10-anthraquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YDQWDHRMZQUTBA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 270.05282342 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H10O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 270.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 94.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 270.05282342 20 0 0 0 0 0 0 0 1 -1