Molecule

ID:108665

General Information
Structure
MolImage
Molecular Formula
C₅H₈ClNO₄
Molecular Mass
181.57432
Exact Mass
181.01418542
Charge
0
InChI
InChI=1S/C5H8ClNO4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2H2,(H,7,9)(H,10,11)
InChIKey
SGCJRDDJGFXEAB-UHFFFAOYSA-N
Canonic Smiles
OCC(C(=O)O)NC(=O)CCl
Isomeric Smiles
OCC(NC(=O)CCl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3396492
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-3.414596
LogD (pH = 7.4)
-4.6873927
Log P
-1.2694309
Molar Refractivity
36.238
Polarizability
14.460319
Polar Surface Area
86.63
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation