Molecule

ID:118928

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆ClNO₂
Molecular Mass
229.70324
Exact Mass
229.08695644
Charge
0
InChI
InChI=1S/C11H15NO2.ClH/c1-7-9-6-11(14-2)10(13)5-8(9)3-4-12-7;/h5-7,12-13H,3-4H2,1-2H3;1H
InChIKey
PZZVNEZKNWRZEG-UHFFFAOYSA-N
Canonic Smiles
COc1cc2C(C)NCCc2cc1O.Cl
Isomeric Smiles
c12cc(c(cc1CCNC2C)O)OC.Cl
Calculated Properties
JChem
Acid pKa
10.097057
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.580785
LogD (pH = 7.4)
-0.24950963
Log P
1.137235
Molar Refractivity
55.4785
Polarizability
21.529408
Polar Surface Area
41.49
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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