Molecule

ID:8793

General Information
Structure
MolImage
Molecular Formula
C₈H₆IN
Molecular Mass
243.04441
Exact Mass
242.9544972
Charge
0
InChI
InChI=1S/C8H6IN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2
InChIKey
PNXWQTYSBFGIFD-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(cc1)I
Isomeric Smiles
c1c(ccc(c1)CC#N)I
Calculated Properties
JChem
Acid pKa
14.109416
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.5978875
LogD (pH = 7.4)
2.5978873
Log P
2.5978875
Molar Refractivity
49.7074
Polarizability
18.984644
Polar Surface Area
23.79
Rotatable Bonds
1
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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