Molecule

ID:118721

General Information
Structure
MolImage
Molecular Formula
C₈H₅IN₄O₂
Molecular Mass
316.05537
Exact Mass
315.94572342
Charge
0
InChI
InChI=1S/C8H5IN4O2/c9-5-1-2-7(6(3-5)8(14)15)13-4-10-11-12-13/h1-4H,(H,14,15)
InChIKey
SPRAXFHDMAPZNE-UHFFFAOYSA-N
Canonic Smiles
Ic1ccc(c(c1)C(=O)O)n1cnnn1
Isomeric Smiles
c1(c(n2nnnc2)ccc(c1)I)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1446266
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.7319483
LogD (pH = 7.4)
-1.8574903
Log P
1.5971975
Molar Refractivity
63.6116
Polarizability
23.40978
Polar Surface Area
80.9
Rotatable Bonds
2
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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