Molecule

ID:18134

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈ClNO₂
Molecular Mass
243.72982
Exact Mass
243.1026065
Charge
0
InChI
InChI=1S/C12H18ClNO2/c1-12(2,15-3)6-7-16-11-5-4-9(13)8-10(11)14/h4-5,8H,6-7,14H2,1-3H3
InChIKey
GMXIBZSYFWITDB-UHFFFAOYSA-N
Canonic Smiles
COC(CCOc1ccc(cc1N)Cl)(C)C
Isomeric Smiles
c1(cc(ccc1OCCC(C)(OC)C)Cl)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2957203
LogD (pH = 7.4)
2.3007646
Log P
2.3008292
Molar Refractivity
66.9923
Polarizability
25.754196
Polar Surface Area
44.48
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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