Molecule

ID:55828

General Information
Structure
Molecular Formula
C₈H₁₆ClNO₂
Molecular Mass
193.67114
Exact Mass
193.08695644
Charge
0
InChI
InChI=1S/C8H15NO2.ClH/c1-2-8(7(10)11)4-3-5-9-6-8;/h9H,2-6H2,1H3,(H,10,11);1H
InChIKey
CMWJGEVWGKLCLW-UHFFFAOYSA-N
Canonic Smiles
CCC1(CCCNC1)C(=O)O.Cl
Isomeric Smiles
C1CNCC(C1)(CC)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.9130263
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.443817
LogD (pH = 7.4)
-1.4351095
Log P
-1.4350609
Molar Refractivity
42.0233
Polarizability
16.785397
Polar Surface Area
49.33
Rotatable Bonds
2
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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