5310979 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 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 21 13 22 12 13 14 23 14 11 19 20 9 10 11 15 10 12 16 13 17 14 18 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 8 12 10 16 2 1 10 8 13 9 17 2 1 11 7 8 14 18 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 2.31 2.31 3.81 3.81 7.176 5.676 6.176 4.676 3.81 3.81 5.676 3.31 3.31 6.176 4.8365 3.2111 3.2111 5.366 6.796 5.866 2 2 7.486 -1.366 1.366 -2.232 2.232 -0.866 -1.732 0.866 0 -0.5 0.5 -0 -1.366 1.366 -0.866 0.5989 -0.3395 0.3395 0.5369 0.866 1.403 -1.903 1.903 -1.403 5 6 6 9 10 11 12 13 7 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 281 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0623800000000000000000000001800000000000000000000000000000000000000001E00100800000D28C18004000800400200080000900800000000000000000081800000020012008000004000041000000001FF7F011E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2R)-3-[(S)-amino(carboxy)methyl]cyclopropane-1,2-dicarboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2R)-3-[(S)-amino(carboxy)methyl]cyclopropane-1,2-dicarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>R</I>,2<I>R</I>)-3-[(<I>S</I>)-amino(carboxy)methyl]cyclopropane-1,2-dicarboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2R)-3-[(S)-amino(carboxy)methyl]cyclopropane-1,2-dicarboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2R)-3-[(1S)-1-azanyl-2-oxidanyl-2-oxidanylidene-ethyl]cyclopropane-1,2-dicarboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2R)-3-[(S)-amino(carboxy)methyl]cyclopropane-1,2-dicarboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H9NO6/c8-4(7(13)14)1-2(5(9)10)3(1)6(11)12/h1-4H,8H2,(H,9,10)(H,11,12)(H,13,14)/t2-,3-,4+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MATPZHBYOVDBLI-JJYYJPOSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 203.04298701 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H9NO6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 203.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1(C(C1C(=O)O)C(=O)O)C(C(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [C@@H]1([C@@H](C1[C@@H](C(=O)O)N)C(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 138 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 203.04298701 14 3 3 0 0 0 0 0 1 -1