6680 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 31 32 33 34 35 36 37 38 39 40 8 8 8 7 6 6 6 6 6 6 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 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 22 23 24 25 25 25 12 37 10 11 7 17 27 6 7 10 11 12 13 9 10 15 11 16 14 14 26 28 18 29 19 30 20 21 19 31 32 23 33 24 34 23 24 25 35 36 38 39 40 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 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 31 32 33 34 35 36 37 38 39 40 6.4144 4.666 4.666 6.4144 5.5321 5.5321 6.426 3.8 3.8 4.666 4.666 6.426 7.3321 7.3321 2.9061 2.9061 7.2746 2 2 7.2631 8.1464 8.995 8.1232 9.0066 9.8552 7.8678 5.874 7.8678 2.9132 2.9132 1.4643 1.4643 6.7226 8.1535 8.1161 9.547 6.9478 10.1714 10.3885 9.539 -2.8965 1.1381 -2.8619 1.1727 -0.3619 -1.3619 0.1728 -0.3619 -1.3619 0.1381 -1.8619 -1.8965 -0.3411 -1.3827 0.1728 -1.8965 1.6827 -0.3411 -1.3827 2.6826 1.1928 2.7027 3.1926 1.7027 3.2126 -0.029 1.4765 -1.6948 0.7928 -2.5165 -0.029 -1.6948 2.9864 0.5728 3.8126 1.399 -3.2126 2.6793 3.5288 3.746 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 7 8 8 9 12 13 15 16 17 17 18 20 21 22 22 6 7 12 13 9 15 16 14 14 18 19 20 21 19 23 24 23 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 525 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A30000000000000000000000000000000000000003060C1800000000000C15000001E00100800000C0C81980032C682C002008802A4524000820000252200088801066CC808267EC295938471C864F011C8D9C7BFC8F08E88400140001A00009080068000340000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-methylphenyl)amino]-4-oxidanyl-anthracene-9,10-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-hydroxy-4-(p-toluidino)-9,10-anthraquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H15NO3/c1-12-6-8-13(9-7-12)22-16-10-11-17(23)19-18(16)20(24)14-4-2-3-5-15(14)21(19)25/h2-11,22-23H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LJFWQNJLLOFIJK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.10519334 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H15NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.10519334 25 0 0 0 0 0 0 0 1 -1