Molecule

ID:60773

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₄
Molecular Mass
239.26768
Exact Mass
239.11575803
Charge
0
InChI
InChI=1S/C12H17NO4/c1-5-17-12(15)10-7(2)11(13-8(10)3)9(14)6-16-4/h13H,5-6H2,1-4H3
InChIKey
RDNWHULVLOSOCD-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(C)[nH]c(c1C)C(=O)COC
Isomeric Smiles
c1(c(c([nH]c1C)C(=O)COC)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
11.0455065
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4299235
LogD (pH = 7.4)
1.4298384
Log P
1.4299246
Molar Refractivity
64.5153
Polarizability
24.154781
Polar Surface Area
68.39
Rotatable Bonds
6
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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