Molecule

ID:41528

General Information
Structure
Molecular Formula
C₇H₈IN
Molecular Mass
233.04959
Exact Mass
232.97014726
Charge
0
InChI
InChI=1S/C7H8IN/c1-5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3
InChIKey
AJTUKWIQLKKRHE-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)I)N
Isomeric Smiles
c1(c(ccc(c1)C)N)I
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5807178
LogD (pH = 7.4)
2.58661
Log P
2.5866857
Molar Refractivity
49.1621
Polarizability
18.36185
Polar Surface Area
26.02
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
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Molecule Details
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References
Bioactivity
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