3-[2-(dimethylamino)acetamido]benzoic acid

• ChemBase ID: 124826
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: C(=O)(c1cc(NC(=O)CN(C)C)ccc1)O
• Canonical SMILES: CN(CC(=O)Nc1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C11H14N2O3/c1-13(2)7-10(14)12-9-5-3-4-8(6-9)11(15)16/h3-6H,7H2,1-2H3,(H,12,14)(H,15,16)
• InChIKey: VUSUOOBFIOQIFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethylamino)acetamido]benzoic acid
• IUPAC Traditional name: 3-[2-(dimethylamino)acetamido]benzoic acid
• Synonyms: 3-(2-(dimethylamino)acetamido)benzoic acid

Database IDs

• PubChem SID: 162219179
• PubChem CID: 52897331

CALCULATED PROPERTIES

• Acid pKa: 3.8747768
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8726735
• LogD (pH = 7.4): -2.206052
• Log P: -1.8835139
• Molar Refractivity: 61.6062 cm^3
• Polarizability: 22.765503 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true