Molecule

ID:102067

General Information
Structure
MolImage
Molecular Formula
C₅H₉NO₃
Molecular Mass
131.12986
Exact Mass
131.05824315
Charge
0
InChI
InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)
InChIKey
KTHDTJVBEPMMGL-UHFFFAOYSA-N
Canonic Smiles
CC(=O)NC(C(=O)O)C
Isomeric Smiles
CC(NC(=O)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8892276
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.3759453
LogD (pH = 7.4)
-3.9789882
Log P
-0.7598647
Molar Refractivity
29.9411
Polarizability
11.793255
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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