Molecule

ID:45808

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₉NO₃
Molecular Mass
213.27346
Exact Mass
213.13649347
Charge
0
InChI
InChI=1S/C11H19NO3/c1-8(2)7-10(13)12-6-4-3-5-9(12)11(14)15/h8-9H,3-7H2,1-2H3,(H,14,15)
InChIKey
PTXXCRICEBFHRL-UHFFFAOYSA-N
Canonic Smiles
CC(CC(=O)N1CCCCC1C(=O)O)C
Isomeric Smiles
N1(C(=O)CC(C)C)C(C(=O)O)CCCC1
Calculated Properties
JChem
Acid pKa
4.224351
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.09380802
LogD (pH = 7.4)
-1.6272601
Log P
1.3894931
Molar Refractivity
56.0077
Polarizability
22.019754
Polar Surface Area
57.61
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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