Molecule

ID:33423

General Information
Structure
MolImage
Molecular Formula
C₇H₁₆ClNO₂
Molecular Mass
181.66044
Exact Mass
181.08695644
Charge
0
InChI
InChI=1S/C7H15NO2.ClH/c1-6(2)8(3)5-4-7(9)10;/h6H,4-5H2,1-3H3,(H,9,10);1H
InChIKey
AEDYZIQCHIIHKF-UHFFFAOYSA-N
Canonic Smiles
CC(N(CCC(=O)O)C)C.Cl
Isomeric Smiles
C(C(=O)O)CN(C(C)C)C.Cl
Calculated Properties
JChem
Acid pKa
4.068981
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.0640197
LogD (pH = 7.4)
-2.0520246
Log P
-2.0517123
Molar Refractivity
39.9395
Polarizability
15.66981
Polar Surface Area
40.54
Rotatable Bonds
4
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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