7514097 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 41 42 43 44 45 46 8 8 8 8 8 8 7 7 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 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 14 17 17 18 19 19 19 20 20 20 21 21 22 22 23 23 23 24 24 24 25 25 26 15 16 27 45 28 46 27 28 11 19 31 12 20 32 10 11 15 12 16 17 18 14 15 21 16 22 18 29 30 23 33 34 24 35 36 25 37 26 38 27 39 40 28 41 42 26 43 44 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 41 42 43 44 45 46 4.666 4.666 8.1117 8.1117 8.995 8.995 6.4144 6.4144 5.5321 5.5321 6.426 6.426 3.8 3.8 4.666 4.666 7.3321 7.3321 7.2746 7.2746 2.9061 2.9061 7.2631 7.2631 2 2 8.1232 8.1232 7.8678 7.8678 5.874 5.874 7.8839 7.4934 7.4934 7.8839 2.9132 2.9132 6.6538 7.0443 7.0443 6.6538 1.4643 1.4643 8.645 8.645 -2 2 -5.0544 5.0544 -3.5645 3.5645 -2.0346 2.0346 -0.5 0.5 -1.0347 1.0347 -0.5 0.5 -1 1 -0.5208 0.5208 -2.5446 2.5446 -1.0347 1.0347 -3.5445 3.5445 -0.5208 0.5208 -4.0545 4.0545 -0.8329 0.8329 -2.3384 2.3384 -2.6593 -1.9645 1.9645 2.6593 -1.6546 1.6546 -3.4298 -4.1246 4.1246 3.4298 -0.8329 0.8329 -5.3706 5.3706 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 12 13 13 14 17 21 22 25 10 11 12 17 18 14 21 22 18 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 582 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000000000000003060C0000000000000C14000001E00100800000C0CC1980430C882C002008802A4D248008200002502000888810864C808203AC09591846188629000C8C9C71D88C08E80008040001200008001048000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-(2-carboxyethylamino)-9,10-dioxo-1-anthryl]amino]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-(2-carboxyethylamino)-9,10-dioxo-1-anthracenyl]amino]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-(2-carboxyethylamino)-9,10-dioxoanthracen-1-yl]amino]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-(2-carboxyethylamino)-9,10-dioxoanthracen-1-yl]amino]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-(3-hydroxy-3-oxopropylamino)-9,10-bis(oxidanylidene)anthracen-1-yl]amino]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-(2-carboxyethylamino)-9,10-diketo-1-anthryl]amino]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H18N2O6/c23-15(24)7-9-21-13-5-6-14(22-10-8-16(25)26)18-17(13)19(27)11-3-1-2-4-12(11)20(18)28/h1-6,21-22H,7-10H2,(H,23,24)(H,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PANBVVFPWHIMKB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 382.11648630 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H18N2O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 382.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)NCCC(=O)O)NCCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)NCCC(=O)O)NCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 133 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 382.11648630 28 0 0 0 0 0 0 0 1 -1