Molecule

ID:81872

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀ClNO
Molecular Mass
241.757
Exact Mass
241.12334195
Charge
0
InChI
InChI=1S/C13H20ClNO/c14-2-1-12(16)15-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,1-8H2,(H,15,16)
InChIKey
SHWIIKLJYCCNSU-UHFFFAOYSA-N
Canonic Smiles
ClCCC(=O)NC12CC3CC(C2)CC(C1)C3
Isomeric Smiles
N(C12CC3CC(C1)CC(C2)C3)C(=O)CCCl
Calculated Properties
JChem
Acid pKa
14.252502
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.0591497
LogD (pH = 7.4)
2.0591507
Log P
2.0591507
Molar Refractivity
64.432
Polarizability
25.525955
Polar Surface Area
29.1
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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