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

• ChemBase ID: 123839
• Molecular Formular: C12H14N2O4
• Molecular Mass: 250.25056
• Monoisotopic Mass: 250.09535694
• SMILES: C(=O)(N1CCOCC1)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(N1CCOCC1)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C12H14N2O4/c15-11(16)9-1-3-10(4-2-9)13-12(17)14-5-7-18-8-6-14/h1-4H,5-8H2,(H,13,17)(H,15,16)
• InChIKey: QBNBAQKFLJURAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218192
• PubChem CID: 10264109

CALCULATED PROPERTIES

• Acid pKa: 4.1393576
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.61239153
• LogD (pH = 7.4): -2.3099418
• Log P: 0.76384526
• Molar Refractivity: 65.7218 cm^3
• Polarizability: 24.241047 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true