Molecule

ID:32541

General Information
Structure
MolImage
Molecular Formula
C₇H₆IN₃
Molecular Mass
259.04711
Exact Mass
258.96064521
Charge
0
InChI
InChI=1S/C7H6IN3/c1-11-4-10-6-2-5(8)3-9-7(6)11/h2-4H,1H3
InChIKey
ZPYNEWBMMLGARD-UHFFFAOYSA-N
Canonic Smiles
Ic1cnc2c(c1)ncn2C
Isomeric Smiles
c1(cnc2c(c1)ncn2C)I
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.5614526
LogD (pH = 7.4)
1.5619084
Log P
1.5619142
Molar Refractivity
51.0234
Polarizability
20.045574
Polar Surface Area
30.71
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
References
Bioactivity
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