Molecule

ID:29930

General Information
Structure
Molecular Formula
C₆H₆IN
Molecular Mass
219.02301
Exact Mass
218.9544972
Charge
0
InChI
InChI=1S/C6H6IN/c1-5-3-2-4-8-6(5)7/h2-4H,1H3
InChIKey
PTBOOHAPESUXGV-UHFFFAOYSA-N
Canonic Smiles
Cc1cccnc1I
Isomeric Smiles
c1cnc(c(c1)C)I
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.2303317
LogD (pH = 7.4)
2.2305245
Log P
2.230527
Molar Refractivity
42.0129
Polarizability
16.461718
Polar Surface Area
12.89
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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