9794223 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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 23 13 24 13 14 25 14 10 21 22 8 9 10 15 9 11 16 13 17 12 14 12 18 19 20 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 8 9 10 15 1 1 8 7 11 9 16 2 1 9 7 13 8 17 2 1 10 6 12 7 14 2 1 12 1 10 11 20 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 2.31 7.2154 7.2154 3.1933 2.1752 4.2068 4.8488 4.8488 5.7154 3.8978 3.8978 3.31 6.7154 3.0888 5.1945 5.1945 5.8758 3.3608 4.15 3.0285 4.8132 3.7919 2 7.8354 2.6917 -0.9449 -1.8109 -0.0788 1.4465 0.0452 0.8152 -0.4449 -1.4449 -0.9449 -0.1358 -1.7539 -0.9449 -0.9449 0.4519 0.3317 -2.2214 -0.346 -2.0639 -2.3203 -0.3924 0.9441 1.276 -1.4818 -1.8109 1.8109 5 5 5 6 5 7 8 9 10 12 15 16 13 6 1 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 317 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0723800000000000000000000001800000180000000300000000000000000000000001E00100800000D9CA18002000800400200080000900800000000000000000001800000021016008000004000053000000001BCFFF5DE80000000000000004000048000102001A0000D080000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,2R,3R,5R,6S)-2-amino-3-hydroxy-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,2R,3R,5R,6S)-2-amino-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>S</I>,2<I>R</I>,3<I>R</I>,5<I>R</I>,6<I>S</I>)-2-amino-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,2R,3R,5R,6S)-2-amino-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,2R,3R,5R,6S)-2-azanyl-3-oxidanyl-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,2R,3R,5R,6S)-2-amino-3-hydroxy-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C8H11NO5/c9-8(7(13)14)3(10)1-2-4(5(2)8)6(11)12/h2-5,10H,1,9H2,(H,11,12)(H,13,14)/t2-,3+,4-,5-,8-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NTPXNEQCDPWJQA-AZDHXYLBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 201.06372245 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C8H11NO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 201.18 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2C(C2C(C1O)(C(=O)O)N)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@H]2[C@@H]([C@H]2[C@@]([C@@H]1O)(C(=O)O)N)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 121 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 201.06372245 14 5 5 0 0 0 0 0 1 -1