Molecule

ID:21391

General Information
Structure
MolImage
Molecular Formula
C₆H₆IN₃O
Molecular Mass
263.03581
Exact Mass
262.95555983
Charge
0
InChI
InChI=1S/C6H6IN3O/c7-5-3-1-2-4(9-5)6(11)10-8/h1-3H,8H2,(H,10,11)
InChIKey
SCUAHTXSISUBKA-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cccc(n1)I
Isomeric Smiles
c1(cccc(n1)I)C(=O)NN
Calculated Properties
JChem
Acid pKa
13.800879
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.6565337
LogD (pH = 7.4)
0.6571129
Log P
0.6571204
Molar Refractivity
50.1622
Polarizability
19.146101
Polar Surface Area
68.01
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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