Molecule

ID:30089

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrClN₂
Molecular Mass
259.53022
Exact Mass
257.95593795
Charge
0
InChI
InChI=1S/C9H7BrN2.ClH/c10-7-3-4-8(11)9-6(7)2-1-5-12-9;/h1-5H,11H2;1H
InChIKey
PXRMUKRCAFQNLK-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c2c1cccn2)N.Cl
Isomeric Smiles
c12c(nccc2)c(ccc1Br)N.Cl
Calculated Properties
JChem
Acid pKa
19.656301
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.067403
LogD (pH = 7.4)
2.0706851
Log P
2.070727
Molar Refractivity
52.3025
Polarizability
20.771671
Polar Surface Area
38.91
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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