1-[5-acetyl-4-amino-2-hydroxy-3-(prop-2-en-1-yl)phenyl]ethan-1-one

• ChemBase ID: 79513
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: O=C(c1c(c(c(c(c1)C(=O)C)O)CC=C)N)C
• Canonical SMILES: C=CCc1c(N)c(cc(c1O)C(=O)C)C(=O)C
• InChI: InChI=1S/C13H15NO3/c1-4-5-9-12(14)10(7(2)15)6-11(8(3)16)13(9)17/h4,6,17H,1,5,14H2,2-3H3
• InChIKey: AZKUQEYGCRAJML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-acetyl-4-amino-2-hydroxy-3-(prop-2-en-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[5-acetyl-4-amino-2-hydroxy-3-(prop-2-en-1-yl)phenyl]ethanone
• Synonyms: 1-(5-acetyl-3-allyl-2-amino-4-hydroxyphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD00100640
• PubChem SID: 162044276
• PubChem CID: 2775161

CALCULATED PROPERTIES

• Acid pKa: 8.442468
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3541265
• LogD (pH = 7.4): 2.3172445
• Log P: 2.3546202
• Molar Refractivity: 67.8322 cm^3
• Polarizability: 24.828323 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true