Molecule

ID:73858

General Information
Structure
MolImage
Molecular Formula
C₈H₄BrClN₂O₂
Molecular Mass
275.48656
Exact Mass
273.91446706
Charge
0
InChI
InChI=1S/C8H4BrClN2O2/c9-5-1-4(10)2-12-3-6(8(13)14)11-7(5)12/h1-3H,(H,13,14)
InChIKey
MVFTVGMWGOEQDV-UHFFFAOYSA-N
Canonic Smiles
Clc1cn2cc(nc2c(c1)Br)C(=O)O
Isomeric Smiles
n1c2n(cc(cc2Br)Cl)cc1C(=O)O
Calculated Properties
JChem
Acid pKa
1.9799802
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.061554752
LogD (pH = 7.4)
-1.2565591
Log P
1.0493208
Molar Refractivity
55.2482
Polarizability
20.66536
Polar Surface Area
54.6
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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