Molecule

ID:55385

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂ClNO
Molecular Mass
231.76218
Exact Mass
231.13899201
Charge
0
InChI
InChI=1S/C12H21NO.ClH/c14-2-1-13-12-10-4-8-3-9(6-10)7-11(12)5-8;/h8-14H,1-7H2;1H
InChIKey
LRWIIBUSNDLULZ-UHFFFAOYSA-N
Canonic Smiles
OCCNC1C2CC3CC1CC(C2)C3.Cl
Isomeric Smiles
C1C2CC3CC1CC(C3NCCO)C2.Cl
Calculated Properties
JChem
Acid pKa
15.601815
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.9409423
LogD (pH = 7.4)
-1.5472187
Log P
1.2928221
Molar Refractivity
56.4359
Polarizability
22.79212
Polar Surface Area
32.26
Rotatable Bonds
3
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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