Molecule

ID:117851

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₄
Molecular Mass
249.2625
Exact Mass
249.10010797
Charge
0
InChI
InChI=1S/C13H15NO4/c1-13(2)5-9-7(10(15)6-13)4-8(11(16)14-9)12(17)18-3/h4H,5-6H2,1-3H3,(H,14,16)
InChIKey
CDAWYHPCOXBQLC-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2C(=O)CC(Cc2[nH]c1=O)(C)C
Isomeric Smiles
c1(c(=O)[nH]c2c(c1)C(=O)CC(C2)(C)C)C(=O)OC
Calculated Properties
JChem
Acid pKa
10.308249
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8519084
LogD (pH = 7.4)
0.8514394
Log P
0.85191435
Molar Refractivity
66.0295
Polarizability
24.835224
Polar Surface Area
72.47
Rotatable Bonds
2
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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