Molecule

ID:55722

General Information
Structure
MolImage
Molecular Formula
C₅H₁₂ClNO₂
Molecular Mass
153.60728
Exact Mass
153.05565631
Charge
0
InChI
InChI=1S/C5H11NO2.ClH/c1-4(3-6-2)5(7)8;/h4,6H,3H2,1-2H3,(H,7,8);1H
InChIKey
IPIBIKOBRJHXRC-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)CNC.Cl
Isomeric Smiles
C(=O)(C(CNC)C)O.Cl
Calculated Properties
JChem
Acid pKa
4.0049353
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.4175234
LogD (pH = 7.4)
-2.4067206
Log P
-2.4067106
Molar Refractivity
30.0519
Polarizability
12.004493
Polar Surface Area
49.33
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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