Molecule

ID:45671

General Information
Structure
Molecular Formula
C₅H₈ClNO₃
Molecular Mass
165.57492
Exact Mass
165.0192708
Charge
0
InChI
InChI=1S/C5H8ClNO3/c1-7(3-5(9)10)4(8)2-6/h2-3H2,1H3,(H,9,10)
InChIKey
KYWZUYMZBLBECP-UHFFFAOYSA-N
Canonic Smiles
CN(C(=O)CCl)CC(=O)O
Isomeric Smiles
C(=O)(N(CC(=O)O)C)CCl
Calculated Properties
JChem
Acid pKa
3.534915
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.5256925
LogD (pH = 7.4)
-3.9322705
Log P
-0.5676091
Molar Refractivity
35.0971
Polarizability
13.734636
Polar Surface Area
57.61
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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