Molecule

ID:45665

General Information
Structure
MolImage
Molecular Formula
C₅H₈ClNO₃
Molecular Mass
165.57492
Exact Mass
165.0192708
Charge
0
InChI
InChI=1S/C5H8ClNO3/c1-3(5(9)10)7-4(8)2-6/h3H,2H2,1H3,(H,7,8)(H,9,10)
InChIKey
HTAQFYLADZNZHZ-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)NC(=O)CCl
Isomeric Smiles
C(=O)(C(NC(=O)CCl)C)O
Calculated Properties
JChem
Acid pKa
3.4927814
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.2211313
LogD (pH = 7.4)
-3.6000252
Log P
-0.2225209
Molar Refractivity
34.6943
Polarizability
13.734634
Polar Surface Area
66.4
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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