Molecule

ID:55174

General Information
Structure
MolImage
Molecular Formula
C₅H₁₂ClNO₂
Molecular Mass
153.60728
Exact Mass
153.05565631
Charge
0
InChI
InChI=1S/C5H11NO2.ClH/c1-4(6-2)3-5(7)8;/h4,6H,3H2,1-2H3,(H,7,8);1H
InChIKey
IDYRLRYWPQNZMO-UHFFFAOYSA-N
Canonic Smiles
CC(NC)CC(=O)O.Cl
Isomeric Smiles
C(CC(=O)O)(C)NC.Cl
Calculated Properties
JChem
Acid pKa
4.04159
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.544861
LogD (pH = 7.4)
-2.533153
Log P
-2.5331259
Molar Refractivity
29.8962
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
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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