N-(2-carbamoylphenyl)-9H-xanthene-9-carboxamide

• ChemBase ID: 189818
• Molecular Formular: C21H16N2O3
• Molecular Mass: 344.36334
• Monoisotopic Mass: 344.11609238
• SMILES: C(=O)(C1c2c(Oc3c1cccc3)cccc2)Nc1c(C(=O)N)cccc1
• Canonical SMILES: NC(=O)c1ccccc1NC(=O)C1c2ccccc2Oc2c1cccc2
• InChI: InChI=1S/C21H16N2O3/c22-20(24)13-7-1-4-10-16(13)23-21(25)19-14-8-2-5-11-17(14)26-18-12-6-3-9-15(18)19/h1-12,19H,(H2,22,24)(H,23,25)
• InChIKey: AHZWZHQFQZTULF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-carbamoylphenyl)-9H-xanthene-9-carboxamide
• IUPAC Traditional name: N-(2-carbamoylphenyl)-9H-xanthene-9-carboxamide

Database IDs

• PubChem SID: 164245728
• PubChem CID: 718140

CALCULATED PROPERTIES

• Acid pKa: 12.224472
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7497678
• LogD (pH = 7.4): 3.7497618
• Log P: 3.749768
• Molar Refractivity: 99.5736 cm^3
• Polarizability: 37.22314 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds