Molecule

ID:63962

General Information
Structure
MolImage
Molecular Formula
C₆H₄IN₃O
Molecular Mass
261.01993
Exact Mass
260.93990976
Charge
0
InChI
InChI=1S/C6H4IN3O/c7-4-1-5-6(11)8-3-9-10(5)2-4/h1-3H,(H,8,9,11)
InChIKey
PZMASEPEWLSQGR-UHFFFAOYSA-N
Canonic Smiles
Ic1cn2c(c1)c(=O)[nH]cn2
Isomeric Smiles
c12cc(I)cn1nc[nH]c2=O
Calculated Properties
JChem
Acid pKa
9.664872
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.47697246
LogD (pH = 7.4)
0.47491783
Log P
0.4770026
Molar Refractivity
50.0784
Polarizability
18.169203
Polar Surface Area
46.39
Rotatable Bonds
0
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
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References
Bioactivity
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