Molecule

ID:135021

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃NO₂
Molecular Mass
131.17292
Exact Mass
131.09462866
Charge
0
InChI
InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
InChIKey
ROHFNLRQFUQHCH-UHFFFAOYSA-N
Canonic Smiles
NC(C(=O)O)CC(C)C
Isomeric Smiles
C(C(C)C)C(C(=O)O)N
Calculated Properties
JChem
Acid pKa
2.787709
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.58655
LogD (pH = 7.4)
-1.5889318
Log P
-1.5861572
Molar Refractivity
34.1709
Polarizability
13.835553
Polar Surface Area
63.32
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
References
Bioactivity
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