Molecule

ID:15729

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂ClNO₂
Molecular Mass
247.76158
Exact Mass
247.13390663
Charge
0
InChI
InChI=1S/C12H21NO2.ClH/c14-12(15)10-5-4-8-13(9-10)11-6-2-1-3-7-11;/h10-11H,1-9H2,(H,14,15);1H
InChIKey
HQCQBFXFGMHYKU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)C1CCCCC1.Cl
Isomeric Smiles
C1(N2CC(CCC2)C(=O)O)CCCCC1.Cl
Calculated Properties
JChem
Acid pKa
3.9175599
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.52155095
LogD (pH = 7.4)
-0.5125322
Log P
-0.5126178
Molar Refractivity
59.2302
Polarizability
23.412664
Polar Surface Area
40.54
Rotatable Bonds
2
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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