3-[(morpholine-4-carbonyl)amino]benzoic acid

• ChemBase ID: 123841
• Molecular Formular: C12H14N2O4
• Molecular Mass: 250.25056
• Monoisotopic Mass: 250.09535694
• SMILES: C(=O)(N1CCOCC1)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: O=C(N1CCOCC1)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C12H14N2O4/c15-11(16)9-2-1-3-10(8-9)13-12(17)14-4-6-18-7-5-14/h1-3,8H,4-7H2,(H,13,17)(H,15,16)
• InChIKey: PRQBCIBSNKWBBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(morpholine-4-carbonyl)amino]benzoic acid
• IUPAC Traditional name: 3-(morpholine-4-carbonylamino)benzoic acid
• Synonyms: 3-(morpholine-4-carboxamido)benzoic acid

Database IDs

• PubChem SID: 162218194
• PubChem CID: 24100129

CALCULATED PROPERTIES

• Acid pKa: 3.9157887
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8266356
• LogD (pH = 7.4): -2.4415178
• Log P: 0.76384526
• Molar Refractivity: 65.7218 cm^3
• Polarizability: 24.241083 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true