Molecule

ID:61678

General Information
Structure
MolImage
Molecular Formula
C₈H₄ClIN₂O₂
Molecular Mass
322.48703
Exact Mass
321.90060306
Charge
0
InChI
InChI=1S/C8H4ClIN2O2/c9-4-1-2-12-3-5(8(13)14)11-7(12)6(4)10/h1-3H,(H,13,14)
InChIKey
OHVUNVWTDIQYQL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cn2c(n1)c(I)c(cc2)Cl
Isomeric Smiles
c12nc(cn2ccc(c1I)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
1.9635625
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.078559496
LogD (pH = 7.4)
-1.1023706
Log P
1.3424438
Molar Refractivity
60.9879
Polarizability
23.069038
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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