Molecule

ID:45839

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂ClNO₂
Molecular Mass
247.76158
Exact Mass
247.13390663
Charge
0
InChI
InChI=1S/C12H21NO2.ClH/c14-12(11-4-1-5-11)15-8-6-10-3-2-7-13-9-10;/h10-11,13H,1-9H2;1H
InChIKey
TWCCDQUIYSTXBO-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCC1)OCCC1CCCNC1.Cl
Isomeric Smiles
C(=O)(C1CCC1)OCCC1CNCCC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.5384814
LogD (pH = 7.4)
-1.1624309
Log P
1.6958408
Molar Refractivity
58.9884
Polarizability
23.664925
Polar Surface Area
38.33
Rotatable Bonds
5
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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