Molecule

ID:32429

General Information
Structure
MolImage
Molecular Formula
C₈H₇IN₂
Molecular Mass
258.05905
Exact Mass
257.96539623
Charge
0
InChI
InChI=1S/C8H7IN2/c1-5-2-6-7(9)4-11-8(6)10-3-5/h2-4H,1H3,(H,10,11)
InChIKey
SUTAZURMHGAKLC-UHFFFAOYSA-N
Canonic Smiles
Cc1cnc2c(c1)c(I)c[nH]2
Isomeric Smiles
c1(cnc2c(c1)c(c[nH]2)I)C
Calculated Properties
JChem
Acid pKa
14.718684
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6449294
LogD (pH = 7.4)
2.6639147
Log P
2.6641634
Molar Refractivity
53.3439
Polarizability
20.84458
Polar Surface Area
28.68
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation