Molecule

ID:46824

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈BrClN₂O
Molecular Mass
321.64112
Exact Mass
320.02910289
Charge
0
InChI
InChI=1S/C12H17BrN2O.ClH/c13-11-4-1-5-12(15-11)16-8-6-10-3-2-7-14-9-10;/h1,4-5,10,14H,2-3,6-9H2;1H
InChIKey
VZKNJDSSDQEXDA-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(n1)OCCC1CCCNC1.Cl
Isomeric Smiles
n1c(Br)cccc1OCCC1CNCCC1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.5187605
LogD (pH = 7.4)
-0.14271
Log P
2.7155619
Molar Refractivity
68.7182
Polarizability
26.613005
Polar Surface Area
34.15
Rotatable Bonds
4
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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