Molecule

ID:28247

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉NO₃
Molecular Mass
249.30556
Exact Mass
249.13649347
Charge
0
InChI
InChI=1S/C14H19NO3/c1-9-5-6-10(13(17)18)7-11(9)15-12(16)8-14(2,3)4/h5-7H,8H2,1-4H3,(H,15,16)(H,17,18)
InChIKey
IQZBVCIRKSIHQY-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(ccc1C)C(=O)O)CC(C)(C)C
Isomeric Smiles
c1(NC(=O)CC(C)(C)C)cc(C(=O)O)ccc1C
Calculated Properties
JChem
Acid pKa
4.1285853
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.72764
LogD (pH = 7.4)
0.03337859
Log P
3.1141312
Molar Refractivity
71.47
Polarizability
26.66883
Polar Surface Area
66.4
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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