Molecule

ID:88828

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrCl₂N₂
Molecular Mass
295.99116
Exact Mass
293.93261566
Charge
0
InChI
InChI=1S/C9H7BrN2.2ClH/c10-7-1-2-9-6(3-7)4-8(11)5-12-9;;/h1-5H,11H2;2*1H
InChIKey
MBEDTQZUKQCFLG-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)cc(cn2)N.Cl.Cl
Isomeric Smiles
n1cc(cc2cc(ccc12)Br)N.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0598211
LogD (pH = 7.4)
2.0705879
Log P
2.070727
Molar Refractivity
52.3025
Polarizability
20.762875
Polar Surface Area
38.91
Rotatable Bonds
0
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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