5115 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 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 13 22 13 14 23 14 7 20 21 7 8 9 13 15 11 16 12 17 11 12 14 18 19 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 7 5 6 13 15 3 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 4.269 5.135 2.5369 4.269 2.5369 3.403 3.403 2.5369 4.269 3.403 2.5369 4.269 4.269 3.403 3.403 2 4.8059 2 4.8059 2.5369 2 4.8059 2.5369 3.155 1.655 -2.845 -2.845 2.155 0.655 1.655 0.155 0.155 -1.345 -0.845 -0.845 2.155 -2.345 2.505 0.465 0.465 -1.155 -1.155 2.775 1.845 3.465 -3.465 8 8 3 8 8 8 8 6 6 7 8 9 10 10 8 9 15 11 12 11 12 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 233 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0723800000000000000000000000000000000000000300000000000000000010000001E00100800000C28C19804300880400200880220D20800820000240000088881800CC80A263280951180710064C00108998798C8F08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[amino(carboxy)methyl]benzoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[amino(carboxy)methyl]benzoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[amino(carboxy)methyl]benzoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 4-(1-azanyl-2-oxidanyl-2-oxidanylidene-ethyl)benzoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[amino(carboxy)methyl]benzoic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C9H9NO4/c10-7(9(13)14)5-1-3-6(4-2-5)8(11)12/h1-4,7H,10H2,(H,11,12)(H,13,14) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 VTMJKPGFERYGJF-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -2.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 195.053158 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C9H9NO4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 195.17206 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=CC=C1C(C(=O)O)N)C(=O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=CC=C1C(C(=O)O)N)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 101 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 195.053158 14 1 0 1 0 0 0 0 1 1