Molecule

ID:40705

General Information
Structure
Molecular Formula
C₈H₄BrClN₂O₂
Molecular Mass
275.48656
Exact Mass
273.91446706
Charge
0
InChI
InChI=1S/C8H4BrClN2O2/c9-7-6(8(13)14)11-5-2-1-4(10)3-12(5)7/h1-3H,(H,13,14)
InChIKey
MJAWBCUJQYCZBT-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2n(c1)c(Br)c(n2)C(=O)O
Isomeric Smiles
c1(c(n2c(n1)ccc(c2)Cl)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
1.8605518
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.47114515
LogD (pH = 7.4)
-1.579326
Log P
0.87265587
Molar Refractivity
55.0302
Polarizability
20.700384
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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