Molecule

ID:53755

General Information
Structure
MolImage
Molecular Formula
C₈H₇IN₄
Molecular Mass
286.07245
Exact Mass
285.97154424
Charge
0
InChI
InChI=1S/C8H7IN4/c9-4-2-1-3-5-6(4)7(10)13-8(11)12-5/h1-3H,(H4,10,11,12,13)
InChIKey
SUZLYYOTNUWNLR-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2cccc(c2c(n1)N)I
Isomeric Smiles
n1c(c2c(nc1N)cccc2I)N
Calculated Properties
JChem
Acid pKa
16.653906
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1156571
LogD (pH = 7.4)
1.9340566
Log P
1.9693986
Molar Refractivity
61.8233
Polarizability
23.42456
Polar Surface Area
77.82
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
No Data Available
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Molecule Details
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References
Bioactivity
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