Molecule

ID:36269

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁NO₃
Molecular Mass
239.31074
Exact Mass
239.15214354
Charge
0
InChI
InChI=1S/C13H21NO3/c1-8-5-4-6-14(7-8)11(15)9-10(12(16)17)13(9,2)3/h8-10H,4-7H2,1-3H3,(H,16,17)
InChIKey
SOMJPPGYJWKMIA-UHFFFAOYSA-N
Canonic Smiles
CC1CCCN(C1)C(=O)C1C(C1(C)C)C(=O)O
Isomeric Smiles
C1(C(C1C(=O)O)C(=O)N1CC(CCC1)C)(C)C
Calculated Properties
JChem
Acid pKa
4.600984
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.27239355
LogD (pH = 7.4)
-1.5036128
Log P
1.2220097
Molar Refractivity
63.5357
Polarizability
24.96776
Polar Surface Area
57.61
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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