Molecule

ID:53814

General Information
Structure
MolImage
Molecular Formula
C₆H₅IN₂O₂
Molecular Mass
264.02057
Exact Mass
263.93957541
Charge
0
InChI
InChI=1S/C6H5IN2O2/c7-3-1-4(6(10)11)5(8)9-2-3/h1-2H,(H2,8,9)(H,10,11)
InChIKey
XEJZAMUIUDIMNL-UHFFFAOYSA-N
Canonic Smiles
Ic1cnc(c(c1)C(=O)O)N
Isomeric Smiles
c1(cnc(c(c1)C(=O)O)N)I
Calculated Properties
JChem
Acid pKa
2.5125227
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.42653412
LogD (pH = 7.4)
-1.1668439
Log P
0.84419745
Molar Refractivity
49.5337
Polarizability
18.391403
Polar Surface Area
76.21
Rotatable Bonds
1
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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