Molecule

ID:46609

General Information
Structure
Molecular Formula
C₁₁H₁₄BrCl₂NO
Molecular Mass
327.04496
Exact Mass
324.96358143
Charge
0
InChI
InChI=1S/C11H13BrClNO.ClH/c12-10-5-9(13)1-2-11(10)15-7-8-3-4-14-6-8;/h1-2,5,8,14H,3-4,6-7H2;1H
InChIKey
CNXNQTYYKUDSHI-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Br)OCC1CNCC1.Cl
Isomeric Smiles
c1(cc(ccc1OCC1CNCC1)Cl)Br.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.34985423
LogD (pH = 7.4)
-0.19124426
Log P
2.8897188
Molar Refractivity
65.2234
Polarizability
25.698463
Polar Surface Area
21.26
Rotatable Bonds
3
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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