Molecule

ID:51642

General Information
Structure
MolImage
Molecular Formula
C₈H₅IN₂
Molecular Mass
256.04317
Exact Mass
255.94974617
Charge
0
InChI
InChI=1S/C8H5IN2/c9-6-4-8-7(11-5-6)2-1-3-10-8/h1-5H
InChIKey
NNPCQENHSMQOJH-UHFFFAOYSA-N
Canonic Smiles
Ic1cnc2c(c1)nccc2
Isomeric Smiles
c1c(cc2c(n1)cccn2)I
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.228004
LogD (pH = 7.4)
2.2280226
Log P
2.2280228
Molar Refractivity
50.8129
Polarizability
21.091969
Polar Surface Area
25.78
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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