Molecule

ID:77414

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₃
Molecular Mass
235.27898
Exact Mass
235.12084341
Charge
0
InChI
InChI=1S/C13H17NO3/c1-3-9(2)11(13(16)17)14-12(15)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,14,15)(H,16,17)
InChIKey
KCQBCDKSKWGCEK-UHFFFAOYSA-N
Canonic Smiles
CCC(C(C(=O)O)NC(=O)c1ccccc1)C
Isomeric Smiles
N(C(=O)c1ccccc1)C(C(=O)O)C(CC)C
Calculated Properties
JChem
Acid pKa
3.913195
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.8333773
LogD (pH = 7.4)
-0.78035945
Log P
2.4263737
Molar Refractivity
64.2082
Polarizability
24.733835
Polar Surface Area
66.4
Rotatable Bonds
5
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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