Molecule

ID:71090

General Information
Structure
MolImage
Molecular Formula
C₈H₃BrClNO₂
Molecular Mass
260.47192
Exact Mass
258.90356802
Charge
0
InChI
InChI=1S/C8H3BrClNO2/c9-4-1-3-6(2-5(4)10)11-8(13)7(3)12/h1-2H,(H,11,12,13)
InChIKey
CBTNJOAZPMPZDZ-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2c(C1=O)cc(c(c2)Cl)Br
Isomeric Smiles
N1C(=O)C(=O)c2cc(c(cc12)Cl)Br
Calculated Properties
JChem
Acid pKa
8.799768
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.974134
LogD (pH = 7.4)
2.9582388
Log P
2.974341
Molar Refractivity
52.9026
Polarizability
19.5235
Polar Surface Area
46.17
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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