Molecule

ID:21071

General Information
Structure
Molecular Formula
C₁₆H₁₈ClNO₂
Molecular Mass
291.77262
Exact Mass
291.1026065
Charge
0
InChI
InChI=1S/C16H17NO2.ClH/c1-2-4-13(5-3-1)18-14-6-8-15(9-7-14)19-16-10-11-17-12-16;/h1-9,16-17H,10-12H2;1H
InChIKey
DZKGJJYPXXSRJE-UHFFFAOYSA-N
Canonic Smiles
C1NCC(C1)Oc1ccc(cc1)Oc1ccccc1.Cl
Isomeric Smiles
N1CCC(Oc2ccc(Oc3ccccc3)cc2)C1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.33104622
LogD (pH = 7.4)
0.14819449
Log P
2.89966
Molar Refractivity
74.053
Polarizability
29.5099
Polar Surface Area
30.49
Rotatable Bonds
4
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
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Molecule Details
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References
Bioactivity
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