Molecule

ID:75438

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrClN₂
Molecular Mass
257.51434
Exact Mass
255.94028788
Charge
0
InChI
InChI=1S/C9H6BrClN2/c10-7-5-12-13(6-7)9-3-1-2-8(11)4-9/h1-6H
InChIKey
NBPPIFVBFATSSA-UHFFFAOYSA-N
Canonic Smiles
Brc1cnn(c1)c1cccc(c1)Cl
Isomeric Smiles
n1cc(cn1c1cccc(c1)Cl)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.4318519
LogD (pH = 7.4)
3.4318614
Log P
3.4318616
Molar Refractivity
56.8473
Polarizability
22.084066
Polar Surface Area
17.82
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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