Molecule

ID:42591

General Information
Structure
MolImage
Molecular Formula
C₇H₇IN₂O
Molecular Mass
262.04775
Exact Mass
261.96031085
Charge
0
InChI
InChI=1S/C7H7IN2O/c1-5(11)10-7-3-2-6(8)4-9-7/h2-4H,1H3,(H,9,10,11)
InChIKey
KUSIBMGCSKLUCE-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cn1)I
Isomeric Smiles
N(c1ncc(I)cc1)C(=O)C
Calculated Properties
JChem
Acid pKa
12.152739
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5163853
LogD (pH = 7.4)
1.5166746
Log P
1.5166857
Molar Refractivity
52.4401
Polarizability
19.609905
Polar Surface Area
41.99
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
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Molecule Details
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References
Bioactivity
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