Molecule

ID:135653

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁NO₂
Molecular Mass
130.14969484
Exact Mass
130.08233344
Charge
0
InChI
InChI=1S/C6H11NO2/c1-6(5(8)9)3-2-4-7-6/h7H,2-4H2,1H3,(H,8,9)/i1+1
InChIKey
LWHHAVWYGIBIEU-OUBTZVSYSA-N
Canonic Smiles
OC(=O)C1([13CH3])CCCN1
Isomeric Smiles
[13CH3]C1(CCCN1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.0238135
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.1359725
LogD (pH = 7.4)
-2.1358905
Log P
-2.1358702
Molar Refractivity
32.7776
Polarizability
13.120767
Polar Surface Area
49.33
Rotatable Bonds
1
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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