Molecule

ID:64069

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁NO₃
Molecular Mass
239.31074
Exact Mass
239.15214354
Charge
0
InChI
InChI=1S/C13H21NO3/c1-12(2,3)17-11(16)14-6-4-13(5-7-14)8-10(15)9-13/h4-9H2,1-3H3
InChIKey
SIMIIXFMGJYGLR-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC2(CC1)CC(=O)C2)OC(C)(C)C
Isomeric Smiles
C1CC2(CCN1C(=O)OC(C)(C)C)CC(=O)C2
Calculated Properties
JChem
Acid pKa
19.843077
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.3293719
LogD (pH = 7.4)
1.3293719
Log P
1.3293719
Molar Refractivity
64.2944
Polarizability
25.213781
Polar Surface Area
46.61
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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