Molecule

ID:45672

General Information
Structure
Molecular Formula
C₅H₈ClNO₃
Molecular Mass
165.57492
Exact Mass
165.0192708
Charge
0
InChI
InChI=1S/C5H8ClNO3/c6-3-4(8)7-2-1-5(9)10/h1-3H2,(H,7,8)(H,9,10)
InChIKey
BEJUGFDJTBNLPO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCNC(=O)CCl
Isomeric Smiles
C(=O)(CCNC(=O)CCl)O
Calculated Properties
JChem
Acid pKa
3.9459474
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.1157134
LogD (pH = 7.4)
-3.7435217
Log P
-0.5542724
Molar Refractivity
34.8998
Polarizability
13.734634
Polar Surface Area
66.4
Rotatable Bonds
4
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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