1233 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 9 9 6 8 11 17 11 10 7 14 15 10 16 8 11 12 9 10 13 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 7 5 8 11 12 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 4.5691 5.0289 3.4466 2 5.8424 3.7601 4.8479 4.2601 3.2601 2.9511 4.4411 5.2123 2.8956 6.2068 6.0946 3.7601 4.7767 -1.4206 2.062 1.3575 -1.7296 0.2349 -2.0084 0.3394 -0.4696 -0.4696 -1.4206 1.253 0.841 0.032 0.7365 -0.3315 -2.6284 2.6284 8 8 8 3 8 8 1 1 6 7 8 9 6 8 10 5 9 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 235 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180633800000000000000000000000000000100000000000000000000000000000000001E0014080000082CC18004000800500200880021D218008000002020002008818000480200040001000040000170000801020000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-2-(3-oxoisoxazol-5-yl)acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-2-(3-oxo-5-isoxazolyl)acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-2-(3-oxo-1,2-oxazol-5-yl)acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-2-(3-oxo-1,2-oxazol-5-yl)acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-azanyl-2-(3-oxidanylidene-1,2-oxazol-5-yl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ibotenic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IRJCBFDCFXCWGO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 158.03275668 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H6N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 158.11 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(ONC1=O)C(C(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(ONC1=O)C(C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 102 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 158.03275668 11 1 0 1 0 0 0 0 1 -1