Molecule

ID:112701

General Information
Structure
MolImage
Molecular Formula
C₅H₁₁NO₃
Molecular Mass
133.14574
Exact Mass
133.07389322
Charge
0
InChI
InChI=1S/C5H11NO3/c1-4(7)5(2,3)6(8)9/h4,7H,1-3H3
InChIKey
MVFMATZFWFEEKJ-UHFFFAOYSA-N
Canonic Smiles
CC(C([N+](=O)[O-])(C)C)O
Isomeric Smiles
CC(O)C(C)(C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
14.155769
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.44315934
LogD (pH = 7.4)
0.44315928
Log P
0.44315934
Molar Refractivity
32.3557
Polarizability
12.556731
Polar Surface Area
66.05
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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