Molecule

ID:114834

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₄
Molecular Mass
251.27838
Exact Mass
251.11575803
Charge
0
InChI
InChI=1S/C13H17NO4/c1-13(2)5-9-8(10(15)6-13)3-4-11(16)14(9)7-12(17)18/h3-4,10,15H,5-7H2,1-2H3,(H,17,18)
InChIKey
GNASMCDOTFNSSH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1c(=O)ccc2c1CC(C)(C)CC2O
Isomeric Smiles
c12n(c(=O)ccc1C(CC(C2)(C)C)O)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.9925985
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.4930135
LogD (pH = 7.4)
-3.1397245
Log P
0.023575563
Molar Refractivity
66.9897
Polarizability
25.132187
Polar Surface Area
77.84
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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