Molecule

ID:102113

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₄
Molecular Mass
251.27838
Exact Mass
251.11575803
Charge
0
InChI
InChI=1S/C13H17NO4/c1-9(2)11(12(15)16)14-13(17)18-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17)(H,15,16)
InChIKey
CANZBRDGRHNSGZ-UHFFFAOYSA-N
Canonic Smiles
CC(C(C(=O)O)NC(=O)OCc1ccccc1)C
Isomeric Smiles
CC(C)C(NC(=O)OCc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8966515
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.8624718
LogD (pH = 7.4)
-0.7439233
Log P
2.4713948
Molar Refractivity
65.1729
Polarizability
25.662024
Polar Surface Area
75.63
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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