Molecule

ID:82935

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₃
Molecular Mass
235.27898
Exact Mass
235.12084341
Charge
0
InChI
InChI=1S/C13H17NO3/c1-16-11-7-6-9(13(14)15)8-12(11)17-10-4-2-3-5-10/h6-8,10H,2-5H2,1H3,(H2,14,15)
InChIKey
UOYVPADOZOGKLB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1OC1CCCC1)C(=O)N
Isomeric Smiles
O(c1c(ccc(c1)C(=O)N)OC)C1CCCC1
Calculated Properties
JChem
Acid pKa
14.253145
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8632454
LogD (pH = 7.4)
1.8632455
Log P
1.8632455
Molar Refractivity
64.476
Polarizability
24.844786
Polar Surface Area
61.55
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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