Molecule

ID:104367

General Information
Structure
Molecular Formula
C₆H₁₃NO₂
Molecular Mass
131.17292
Exact Mass
131.09462866
Charge
0
InChI
InChI=1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)
InChIKey
AKCRVYNORCOYQT-UHFFFAOYSA-N
Canonic Smiles
CNC(C(=O)O)C(C)C
Isomeric Smiles
CNC(C(C)C)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.73
LogD (pH = 5.5)
-1.73
Log P
-1.73
Rotatable Bonds
3
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
2.35
Polar Surface Area
49.33
Polarizability
14.24
Molar Refractivity
34.27
LOG S
-0.49
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
References
Bioactivity
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