(5S)-5-methyl-3-(2-oxo-2H-chromen-7-yl)imidazolidine-2,4-dione

• ChemBase ID: 214295
• Molecular Formular: C13H10N2O4
• Molecular Mass: 258.2295
• Monoisotopic Mass: 258.06405681
• SMILES: N1(C(=O)N[C@H](C1=O)C)c1cc2oc(=O)ccc2cc1
• Canonical SMILES: O=c1ccc2c(o1)cc(cc2)N1C(=O)N[C@H](C1=O)C
• InChI: InChI=1S/C13H10N2O4/c1-7-12(17)15(13(18)14-7)9-4-2-8-3-5-11(16)19-10(8)6-9/h2-7H,1H3,(H,14,18)/t7-/m0/s1
• InChIKey: VZZWVJCAZYXZGW-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-methyl-3-(2-oxo-2H-chromen-7-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: (5S)-5-methyl-3-(2-oxochromen-7-yl)imidazolidine-2,4-dione

Database IDs

• PubChem SID: 164270205
• PubChem CID: 7096858

CALCULATED PROPERTIES

• Acid pKa: 13.211796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.81029207
• LogD (pH = 7.4): 0.8102914
• Log P: 0.81029207
• Molar Refractivity: 65.7049 cm^3
• Polarizability: 24.809927 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds