Molecule

ID:90804

General Information
Structure
MolImage
Molecular Formula
C₇H₈IN
Molecular Mass
233.04959
Exact Mass
232.97014726
Charge
0
InChI
InChI=1S/C7H8IN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2
InChIKey
KCGZGJOBKAXVSU-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(cc1)I
Isomeric Smiles
NCc1ccc(cc1)I
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.95670074
LogD (pH = 7.4)
0.007531338
Log P
2.0279586
Molar Refractivity
47.8939
Polarizability
18.770426
Polar Surface Area
26.02
Rotatable Bonds
1
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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