Molecule

ID:78064

General Information
Structure
Molecular Formula
C₆H₅IN₄
Molecular Mass
260.03517
Exact Mass
259.95589418
Charge
0
InChI
InChI=1S/C6H5IN4/c7-3-1-9-6-4(3)5(8)10-2-11-6/h1-2H,(H3,8,9,10,11)
InChIKey
KLKWCKQHBCUTCL-UHFFFAOYSA-N
Canonic Smiles
Ic1c[nH]c2c1c(N)ncn2
Isomeric Smiles
[nH]1c2c(c(ncn2)N)c(c1)I
Calculated Properties
JChem
Acid pKa
12.280937
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.004430439
LogD (pH = 7.4)
1.1198813
Log P
1.2104355
Molar Refractivity
52.1378
Polarizability
19.488968
Polar Surface Area
67.59
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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