Molecule

ID:43646

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrN₂O₂
Molecular Mass
241.0415
Exact Mass
239.95343941
Charge
0
InChI
InChI=1S/C8H5BrN2O2/c9-4-1-2-6-5(3-4)7(12)11-8(13)10-6/h1-3H,(H2,10,11,12,13)
InChIKey
JZDVFUAHGLJVQG-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(=O)[nH]c(=O)[nH]2
Isomeric Smiles
[nH]1c(=O)c2c([nH]c1=O)ccc(c2)Br
Calculated Properties
JChem
Acid pKa
9.557672
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.1656625
LogD (pH = 7.4)
2.1627257
Log P
2.1657002
Molar Refractivity
51.3989
Polarizability
18.514
Polar Surface Area
58.2
Rotatable Bonds
0
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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