Molecule

ID:108842

General Information
Structure
MolImage
Molecular Formula
C₇H₁₆ClNO₂
Molecular Mass
181.66044
Exact Mass
181.08695644
Charge
0
InChI
InChI=1S/C7H15NO2.ClH/c1-3-8(4-2)6-5-7(9)10;/h3-6H2,1-2H3,(H,9,10);1H
InChIKey
QQVHFNAGPZTCBE-UHFFFAOYSA-N
Canonic Smiles
CCN(CCC(=O)O)CC.Cl
Isomeric Smiles
Cl.CCN(CC)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.0689816
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.1237607
LogD (pH = 7.4)
-2.111783
Log P
-2.1114602
Molar Refractivity
40.2693
Polarizability
15.66981
Polar Surface Area
40.54
Rotatable Bonds
5
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
No Data Available
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Molecule Details
References
Bioactivity
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