Molecule

ID:55498

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄BrClN₂
Molecular Mass
301.60996
Exact Mass
300.00288814
Charge
0
InChI
InChI=1S/C12H13BrN2.ClH/c1-9-12(13)10(2)15(14-9)8-11-6-4-3-5-7-11;/h3-7H,8H2,1-2H3;1H
InChIKey
BWENNMABGYEQAD-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1Br)C)Cc1ccccc1.Cl
Isomeric Smiles
n1(nc(c(c1C)Br)C)Cc1ccccc1.Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.224549
LogD (pH = 7.4)
3.225254
Log P
3.225263
Molar Refractivity
76.938
Polarizability
24.751291
Polar Surface Area
17.82
Rotatable Bonds
2
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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