Molecule

ID:44888

General Information
Structure
MolImage
Molecular Formula
C₇H₇IN₂O₂
Molecular Mass
278.04715
Exact Mass
277.95522547
Charge
0
InChI
InChI=1S/C7H7IN2O2/c1-4(11)10-5-2-3-9-7(8)6(5)12/h2-3,12H,1H3,(H,9,10,11)
InChIKey
PMSJKNNYTXMFHR-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccnc(c1O)I
Isomeric Smiles
c1cnc(c(c1NC(=O)C)O)I
Calculated Properties
JChem
Acid pKa
6.9015894
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.63428134
LogD (pH = 7.4)
0.06398182
Log P
0.65125054
Molar Refractivity
53.8156
Polarizability
20.406513
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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