5311344 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 8 8 8 8 7 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 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 13 13 14 14 15 15 16 16 17 11 26 11 12 30 12 9 22 23 7 8 9 18 8 10 19 11 20 12 21 13 14 15 24 16 25 17 27 17 28 29 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 6 7 8 9 18 1 1 7 6 10 8 19 2 1 8 6 11 7 20 2 1 9 5 6 12 21 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 7.001 6.135 2.5369 4.269 2.5369 4.269 4.769 5.269 3.403 4.769 6.135 3.403 3.903 5.635 3.903 5.635 4.769 4.489 5.3679 5.1085 3.403 2 2.5369 3.366 6.172 7.538 3.366 6.172 4.769 2.5369 0.623 2.123 2.623 2.623 0.623 0.623 -0.243 0.623 1.123 -1.243 1.123 2.123 -1.743 -1.743 -2.743 -2.743 -3.243 1.444 -0.4035 1.2219 0.503 0.933 0.003 -1.433 -1.433 0.933 -3.053 -3.053 -3.863 3.243 5 6 5 6 8 8 8 8 8 8 6 7 8 9 10 10 13 14 15 16 18 10 11 5 13 14 15 16 17 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 325 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0723800000000000000000000001800000000000000300000000000000000010000001E00100800000D28C19804300880400200880220D208000200002000000888818000880A2032809110806000249000088807BCFFF19E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (1S,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-phenyl-cyclopropanecarboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (1S,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-phenyl-1-cyclopropanecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (1<I>S</I>,2<I>S</I>,3<I>R</I>)-2-[(<I>S</I>)-amino(carboxy)methyl]-3-phenylcyclopropane-1-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (1S,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-phenylcyclopropane-1-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (1S,2S,3R)-2-[(1S)-1-azanyl-2-oxidanyl-2-oxidanylidene-ethyl]-3-phenyl-cyclopropane-1-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (1S,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-phenyl-cyclopropanecarboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H13NO4/c13-10(12(16)17)8-7(9(8)11(14)15)6-4-2-1-3-5-6/h1-5,7-10H,13H2,(H,14,15)(H,16,17)/t7-,8+,9+,10+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IFLWVSHRWAIVQF-KATARQTJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 235.08445790 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H13NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 235.24 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C2C(C2C(=O)O)C(C(=O)O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)[C@@H]2[C@@H]([C@H]2C(=O)O)[C@@H](C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 235.08445790 17 4 4 0 0 0 0 0 1 -1