Molecule

ID:53668

General Information
Structure
MolImage
Molecular Formula
C₈H₈IN
Molecular Mass
245.06029
Exact Mass
244.97014726
Charge
0
InChI
InChI=1S/C8H8IN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-3,10H,4-5H2
InChIKey
ICRWMYXARVZGBS-UHFFFAOYSA-N
Canonic Smiles
Ic1cccc2c1CCN2
Isomeric Smiles
N1CCc2c(cccc12)I
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.38883
LogD (pH = 7.4)
2.4145193
Log P
2.414857
Molar Refractivity
52.9239
Polarizability
19.468613
Polar Surface Area
12.03
Rotatable Bonds
0
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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