Molecule

ID:46114

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇BrClNO₂
Molecular Mass
322.62588
Exact Mass
321.01311847
Charge
0
InChI
InChI=1S/C12H16BrNO2.ClH/c1-15-10-2-3-12(11(13)6-10)16-8-9-4-5-14-7-9;/h2-3,6,9,14H,4-5,7-8H2,1H3;1H
InChIKey
ANFLEAXNLCNFTM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)Br)OCC1CNCC1.Cl
Isomeric Smiles
c1(cc(ccc1OCC1CNCC1)OC)Br.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.1115702
LogD (pH = 7.4)
-0.9529602
Log P
2.128003
Molar Refractivity
66.8818
Polarizability
26.310326
Polar Surface Area
30.49
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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