Molecule

ID:136405

General Information
Structure
MolImage
Molecular Formula
C₄H₇NO₃
Molecular Mass
118.0966889
Exact Mass
118.03962798
Charge
0
InChI
InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)/i5+1
InChIKey
OKJIRPAQVSHGFK-HOSYLAQJSA-N
Canonic Smiles
CC(=O)[15NH]CC(=O)O
Isomeric Smiles
CC(=O)[15NH]CC(=O)O
Calculated Properties
JChem
Acid pKa
3.7724814
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.0574083
LogD (pH = 7.4)
-4.6034336
Log P
-1.3286289
Molar Refractivity
25.4472
Polarizability
9.990525
Polar Surface Area
66.4
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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