Molecule

ID:80165

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉NO₃
Molecular Mass
225.28416
Exact Mass
225.13649347
Charge
0
InChI
InChI=1S/C12H19NO3/c1-9(14)5-6-11(7-8-13)12(3,4)16-10(2)15/h11H,5-7H2,1-4H3
InChIKey
GYMQJDBBAFVHRZ-UHFFFAOYSA-N
Canonic Smiles
N#CCC(C(OC(=O)C)(C)C)CCC(=O)C
Isomeric Smiles
N#CCC(C(OC(=O)C)(C)C)CCC(=O)C
Calculated Properties
JChem
Acid pKa
19.511948
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.9448001
LogD (pH = 7.4)
0.9448001
Log P
0.9448001
Molar Refractivity
59.8782
Polarizability
23.53831
Polar Surface Area
67.16
Rotatable Bonds
7
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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