Molecule

ID:71833

General Information
Structure
MolImage
Molecular Formula
C₇H₁₆ClNO₂
Molecular Mass
181.66044
Exact Mass
181.08695644
Charge
0
InChI
InChI=1S/C7H15NO2.ClH/c1-5(4-6(9)10)7(2,3)8;/h5H,4,8H2,1-3H3,(H,9,10);1H
InChIKey
KRNURCGGQGMYCA-UHFFFAOYSA-N
Canonic Smiles
CC(C(N)(C)C)CC(=O)O.Cl
Isomeric Smiles
CC(C)(C(CC(=O)O)C)N.Cl
Calculated Properties
JChem
Acid pKa
4.7541656
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.8808599
LogD (pH = 7.4)
-1.8231828
Log P
-1.8231667
Molar Refractivity
38.9864
Polarizability
15.66981
Polar Surface Area
63.32
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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