Molecule

ID:78574

General Information
Structure
MolImage
Molecular Formula
C₉H₈IN₃
Molecular Mass
285.08439
Exact Mass
284.97629527
Charge
0
InChI
InChI=1S/C9H8IN3/c10-9-4-2-1-3-8(9)5-13-7-11-6-12-13/h1-4,6-7H,5H2
InChIKey
NDJIYFFWZVACMJ-UHFFFAOYSA-N
Canonic Smiles
Ic1ccccc1Cn1cncn1
Isomeric Smiles
n1cncn1Cc1ccccc1I
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.3677814
LogD (pH = 7.4)
2.368001
Log P
2.3680038
Molar Refractivity
72.1106
Polarizability
22.777603
Polar Surface Area
30.71
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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