439316 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 12 13 13 11 23 11 12 14 7 20 21 7 8 15 16 11 17 9 10 12 18 13 19 14 14 22 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 7 5 6 11 17 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 5.4641 3.732 2 3.732 5.4641 3.732 4.5981 3.732 2.866 4.5981 4.5981 2.866 4.5981 3.732 3.52 3.1215 5.135 2.3291 5.135 6.001 5.4641 5.135 5.4641 2.69 2.69 -2.31 -3.31 0.69 0.69 1.19 -0.31 -0.81 -0.81 2.19 -1.81 -1.81 -2.31 1.2726 0.5823 1.5 -0.5 -0.5 1 0.07 -2.12 3.31 5 7 5 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 354 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 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 00000371C0723800000000000000000000000000000000000000200000000000000000000000001E00100800000C2CC180040008004002008802A0D208000000002000000808818000480A00120081000040000490000881828800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-(3,4-dioxo-1-cyclohexa-1,5-dienyl)propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-azanyl-3-[3,4-bis(oxidanylidene)cyclohexa-1,5-dien-1-yl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-(3,4-diketocyclohexa-1,5-dien-1-yl)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AHMIDUVKSGCHAU-LURJTMIESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 195.05315777 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H9NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 195.17 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=O)C(=O)C=C1CC(C(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=O)C(=O)C=C1C[C@@H](C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 97.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 195.05315777 14 1 1 0 0 0 0 0 1 -1