Molecule

ID:119566

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈ClNO₂
Molecular Mass
243.72982
Exact Mass
243.1026065
Charge
0
InChI
InChI=1S/C12H17NO2.ClH/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8;/h6-8,13H,4-5H2,1-3H3;1H/t8-;/m1./s1
InChIKey
UJXLTDHDLUBZBL-DDWIOCJRSA-N
Canonic Smiles
COc1cc2[C@@H](C)NCCc2cc1OC.Cl
Isomeric Smiles
c12cc(c(cc1CCN[C@@H]2C)OC)OC.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.4352932
LogD (pH = 7.4)
-0.10311112
Log P
1.6727157
Molar Refractivity
59.9608
Polarizability
23.443918
Polar Surface Area
30.49
Rotatable Bonds
2
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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