Molecule

ID:29238

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈ClNO
Molecular Mass
227.73042
Exact Mass
227.10769188
Charge
0
InChI
InChI=1S/C12H18ClNO/c1-4-14-5-6-15-11-7-9(2)12(13)10(3)8-11/h7-8,14H,4-6H2,1-3H3
InChIKey
BXVBZNQPWRPWCR-UHFFFAOYSA-N
Canonic Smiles
CCNCCOc1cc(C)c(c(c1)C)Cl
Isomeric Smiles
c1(c(cc(cc1C)OCCNCC)C)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.25361717
LogD (pH = 7.4)
1.2768841
Log P
3.4388666
Molar Refractivity
64.8814
Polarizability
25.279106
Polar Surface Area
21.26
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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