Molecule

ID:72256

General Information
Structure
MolImage
Molecular Formula
C₇H₁₆ClNO₂
Molecular Mass
181.66044
Exact Mass
181.08695644
Charge
0
InChI
InChI=1S/C7H15NO2.ClH/c1-5(2)6(7(9)10)8(3)4;/h5-6H,1-4H3,(H,9,10);1H
InChIKey
NZYWZWKVXHNDDW-UHFFFAOYSA-N
Canonic Smiles
CC(C(C(=O)O)N(C)C)C.Cl
Isomeric Smiles
C(=O)(C(N(C)C)C(C)C)O.Cl
Calculated Properties
JChem
Acid pKa
2.1166964
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.6060672
LogD (pH = 7.4)
-1.6062429
Log P
-1.6059741
Molar Refractivity
39.5622
Polarizability
15.66981
Polar Surface Area
40.54
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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