Molecule

ID:58178

General Information
Structure
MolImage
Molecular Formula
C₆H₇IN₂O₂
Molecular Mass
266.03645
Exact Mass
265.95522547
Charge
0
InChI
InChI=1S/C6H7IN2O2/c7-5-3-8-9(4-5)2-1-6(10)11/h3-4H,1-2H2,(H,10,11)
InChIKey
MIJGHVPPRUSELK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1cc(cn1)I
Isomeric Smiles
n1(cc(cn1)I)CCC(=O)O
Calculated Properties
JChem
Acid pKa
2.913294
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.516093
LogD (pH = 7.4)
-2.4411705
Log P
0.90851766
Molar Refractivity
59.1079
Polarizability
18.682585
Polar Surface Area
55.12
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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