Molecule

ID:53864

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrClN₂
Molecular Mass
245.50364
Exact Mass
243.94028788
Charge
0
InChI
InChI=1S/C8H6BrClN2/c9-5-1-2-6-7(3-5)12-8(4-10)11-6/h1-3H,4H2,(H,11,12)
InChIKey
OWLMBJLZMJBNQJ-UHFFFAOYSA-N
Canonic Smiles
ClCc1nc2c([nH]1)ccc(c2)Br
Isomeric Smiles
c1(nc2c([nH]1)ccc(c2)Br)CCl
Calculated Properties
JChem
Acid pKa
11.3766775
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6041381
LogD (pH = 7.4)
2.687442
Log P
2.6886652
Molar Refractivity
51.7852
Polarizability
21.092888
Polar Surface Area
28.68
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
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Molecule Details
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References
Bioactivity
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