Molecule

ID:44909

General Information
Structure
Molecular Formula
C₇H₇IN₂O₂
Molecular Mass
278.04715
Exact Mass
277.95522547
Charge
0
InChI
InChI=1S/C7H7IN2O2/c1-4(11)10-6-3-9-2-5(8)7(6)12/h2-3H,1H3,(H,9,12)(H,10,11)
InChIKey
UHDSDRITTDVSIN-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cncc(c1O)I
Isomeric Smiles
c1(cncc(c1O)NC(=O)C)I
Calculated Properties
JChem
Acid pKa
8.281361
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.617927
LogD (pH = 7.4)
0.5662951
Log P
0.6186629
Molar Refractivity
54.1075
Polarizability
20.33094
Polar Surface Area
62.22
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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