Molecule

ID:104191

General Information
Structure
MolImage
Molecular Formula
C₅H₃IN₂O₄
Molecular Mass
281.99279
Exact Mass
281.91375459
Charge
0
InChI
InChI=1S/C5H3IN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)
InChIKey
NWVVOUXUHGRCGE-UHFFFAOYSA-N
Canonic Smiles
Oc1nc(O)c(c(n1)C(=O)O)I
Isomeric Smiles
Oc1nc(O)c(I)c(n1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0332186
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-0.7451373
LogD (pH = 7.4)
-1.7825248
Log P
1.6882261
Molar Refractivity
47.1903
Polarizability
17.97895
Polar Surface Area
103.54
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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