Molecule

ID:69899

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)/t4-/m0/s1
InChIKey
NPDBDJFLKKQMCM-BYPYZUCNSA-N
Canonic Smiles
N[C@H](C(C)(C)C)C(=O)O
Isomeric Smiles
C(=O)([C@H](N)C(C)(C)C)O
Calculated Properties
JChem
Acid pKa
2.7936387
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.5744301
LogD (pH = 7.4)
-1.5785921
Log P
-1.5740803
Molar Refractivity
33.891
Polarizability
13.835553
Polar Surface Area
63.32
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
References
Bioactivity
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