Molecule

ID:121039

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrClN₃
Molecular Mass
258.5024
Exact Mass
256.93553686
Charge
0
InChI
InChI=1S/C8H5BrClN3/c9-8-11-7(12-13-8)5-2-1-3-6(10)4-5/h1-4H,(H,11,12,13)
InChIKey
AOJLAWAKDXDGNL-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)c1[nH]nc(n1)Br
Isomeric Smiles
n1c([nH]nc1Br)c1cc(Cl)ccc1
Calculated Properties
JChem
Acid pKa
7.6066527
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.2750263
LogD (pH = 7.4)
3.0749953
Log P
3.2783282
Molar Refractivity
66.9234
Polarizability
21.38318
Polar Surface Area
41.57
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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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