Molecule

ID:86792

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈BrClN₂O
Molecular Mass
311.56172
Exact Mass
309.95085257
Charge
0
InChI
InChI=1S/C12H8BrClN2O/c13-9-6-10(11(14)15-7-9)16-12(17)8-4-2-1-3-5-8/h1-7H,(H,16,17)
InChIKey
WBQBLWRKXJVLGP-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1)NC(=O)c1ccccc1)Cl
Isomeric Smiles
N(c1cc(cnc1Cl)Br)C(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
9.3607235
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4403756
LogD (pH = 7.4)
3.4359412
Log P
3.4404328
Molar Refractivity
72.9235
Polarizability
26.840004
Polar Surface Area
41.99
Rotatable Bonds
2
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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