Molecule

ID:4035

General Information
Structure
MolImage
Molecular Formula
C₅H₁₂NO₂+
Molecular Mass
118.15428
Exact Mass
118.08680363
Charge
1
InChI
InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1
InChIKey
KWIUHFFTVRNATP-UHFFFAOYSA-O
Canonic Smiles
OC(=O)C[N+](C)(C)C
Isomeric Smiles
C[N+](C)(C)CC(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-3.72
LogD (pH = 5.5)
-3.73
Log P
-4.49
Rotatable Bonds
2
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
3.26
Polar Surface Area
37.30
Polarizability
12.53
Molar Refractivity
41.99
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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