Molecule

ID:18994

General Information
Structure
MolImage
Molecular Formula
C₁₁H₂₁NO₂
Molecular Mass
199.28994
Exact Mass
199.15722892
Charge
0
InChI
InChI=1S/C11H21NO2/c1-10(2)6-8(5-9(13)14)7-11(3,4)12-10/h8,12H,5-7H2,1-4H3,(H,13,14)
InChIKey
FYRZDTBPIGOXCS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1CC(C)(C)NC(C1)(C)C
Isomeric Smiles
N1C(CC(CC1(C)C)CC(=O)O)(C)C
Calculated Properties
JChem
Acid pKa
4.7490864
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.0662829
LogD (pH = 7.4)
-1.009209
Log P
-1.0091819
Molar Refractivity
55.7644
Polarizability
22.298407
Polar Surface Area
49.33
Rotatable Bonds
2
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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