Molecule

ID:76068

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇BrClNO₂
Molecular Mass
312.54648
Exact Mass
310.93486815
Charge
0
InChI
InChI=1S/C12H7BrClNO2/c13-8-3-1-2-7(6-8)10-5-4-9(12(16)17)11(14)15-10/h1-6H,(H,16,17)
InChIKey
HBYJOSFOWXILKQ-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)c1ccc(c(n1)Cl)C(=O)O
Isomeric Smiles
n1c(c(ccc1c1cccc(c1)Br)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.6303718
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.173081
LogD (pH = 7.4)
0.7069801
Log P
4.0392065
Molar Refractivity
69.4104
Polarizability
27.4585
Polar Surface Area
50.19
Rotatable Bonds
2
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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