Molecule

ID:50541

General Information
Structure
MolImage
Molecular Formula
C₇H₈INO
Molecular Mass
249.04899
Exact Mass
248.96506188
Charge
0
InChI
InChI=1S/C7H8INO/c1-5-3-6(8)7(10-2)9-4-5/h3-4H,1-2H3
InChIKey
KPEWLACJKQHYTH-UHFFFAOYSA-N
Canonic Smiles
COc1ncc(cc1I)C
Isomeric Smiles
c1(cnc(c(c1)I)OC)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.6346326
LogD (pH = 7.4)
2.6347244
Log P
2.6347256
Molar Refractivity
49.0815
Polarizability
18.964172
Polar Surface Area
22.12
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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