Molecule

ID:69788

General Information
Structure
Molecular Formula
C₆H₁₃NO₂
Molecular Mass
131.17292
Exact Mass
131.09462866
Charge
0
InChI
InChI=1S/C6H13NO2/c1-6(2,3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)
InChIKey
NPDBDJFLKKQMCM-UHFFFAOYSA-N
Canonic Smiles
NC(C(C)(C)C)C(=O)O
Isomeric Smiles
C(=O)(C(N)C(C)(C)C)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.58
LogD (pH = 5.5)
-1.57
Log P
-1.57
Rotatable Bonds
2
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
2.79
Polar Surface Area
63.32
Polarizability
14.01
Molar Refractivity
33.89
LOG S
-0.59
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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