Molecule

ID:124672

General Information
Structure
MolImage
Molecular Formula
C₅H₅IN₂O₂
Molecular Mass
252.00987
Exact Mass
251.93957541
Charge
0
InChI
InChI=1S/C5H5IN2O2/c1-2-3(6)4(5(9)10)8-7-2/h1H3,(H,7,8)(H,9,10)
InChIKey
KHVWPKJXICZKNM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1[nH]nc(c1I)C
Isomeric Smiles
c1(c(c(n[nH]1)C)I)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4127994
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.1734596
LogD (pH = 7.4)
-2.4874332
Log P
0.9153285
Molar Refractivity
44.8331
Polarizability
16.837715
Polar Surface Area
65.98
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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