Molecule

ID:85635

General Information
Structure
MolImage
Molecular Formula
C₅H₁₁NO₂
Molecular Mass
117.14634
Exact Mass
117.0789786
Charge
0
InChI
InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
InChIKey
KZSNJWFQEVHDMF-UHFFFAOYSA-N
Canonic Smiles
NC(C(=O)O)C(C)C
Isomeric Smiles
O=C(C(N)C(C)C)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.96
LogD (pH = 5.5)
-1.95
Log P
-1.95
Rotatable Bonds
2
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
2.72
Polar Surface Area
63.32
Polarizability
12.28
Molar Refractivity
29.49
LOG S
-0.63
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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