23665728 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 31 32 11 8 8 8 7 6 6 6 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 3 -1 1 2 3 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 18 18 19 19 20 3 12 17 17 7 26 27 7 9 10 8 11 12 17 21 22 13 23 13 24 14 25 15 16 18 28 19 29 20 30 20 31 32 7 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 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 31 32 10.6603 4.5981 9.7942 8.9282 6.3301 7.1962 6.3301 5.4641 8.0622 7.1962 5.4641 4.5981 6.3301 3.732 2.866 3.732 8.9282 2 2.866 2 8.4607 7.6636 7.7331 4.9272 6.3301 6.8671 5.7932 2.866 4.269 1.4631 2.866 1.4631 -0.155 1.345 0.345 -1.155 1.345 -0.155 0.345 -0.155 0.345 -1.155 -1.155 0.345 -1.655 -0.155 0.345 -1.155 -0.155 -0.155 -1.655 -1.155 0.8199 0.8199 -1.465 -1.465 -2.275 1.655 1.655 0.965 -1.465 0.155 -2.275 -1.465 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 8 10 11 14 14 15 16 18 19 7 10 8 11 13 13 15 16 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 342 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371C0723020000000000000000000000000000000000000306000000000000000014000001E00100000000C0C81980030C8804000008802A4D248008200002400000888010044C808203A80959180218064C00108C9C7BCC8F08E00000200000200000000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-(2-amino-3-benzoyl-phenyl)acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-(2-amino-3-benzoylphenyl)acetate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-(2-amino-3-benzoylphenyl)acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-(2-amino-3-benzoylphenyl)acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-[2-azanyl-3-(phenylcarbonyl)phenyl]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-(2-amino-3-benzoyl-phenyl)acetate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H13NO3.Na/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10;/h1-8H,9,16H2,(H,17,18);/q;+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MJAQSCHBMPGJES-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 277.07148753 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H12NNaO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 277.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(=O)C2=CC=CC(=C2N)CC(=O)[O-].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(=O)C2=CC=CC(=C2N)CC(=O)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 83.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 277.07148753 20 0 0 0 0 0 0 0 2 -1