Molecule

ID:46112

General Information
Structure
Molecular Formula
C₁₄H₂₁BrClNO₂
Molecular Mass
350.67904
Exact Mass
349.0444186
Charge
0
InChI
InChI=1S/C14H20BrNO2.ClH/c1-17-12-4-5-14(13(15)9-12)18-8-6-11-3-2-7-16-10-11;/h4-5,9,11,16H,2-3,6-8,10H2,1H3;1H
InChIKey
UHHDFRRMTGOOTI-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)Br)OCCC1CCCNC1.Cl
Isomeric Smiles
c1(cc(ccc1OCCC1CNCCC1)OC)Br.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.25873864
LogD (pH = 7.4)
0.11731143
Log P
2.9755836
Molar Refractivity
76.1826
Polarizability
29.959217
Polar Surface Area
30.49
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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