Molecule

ID:53398

General Information
Structure
MolImage
Molecular Formula
C₆H₁₄ClNO₂
Molecular Mass
167.63386
Exact Mass
167.07130637
Charge
0
InChI
InChI=1S/C6H13NO2.ClH/c1-6(2,4-7)3-5(8)9;/h3-4,7H2,1-2H3,(H,8,9);1H
InChIKey
BPUHHUKKURJDMN-UHFFFAOYSA-N
Canonic Smiles
NCC(CC(=O)O)(C)C.Cl
Isomeric Smiles
C(=O)(CC(CN)(C)C)O.Cl
Calculated Properties
JChem
Acid pKa
4.692534
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.1925056
LogD (pH = 7.4)
-2.1428406
Log P
-2.1431794
Molar Refractivity
34.3275
Polarizability
13.835553
Polar Surface Area
63.32
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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