Molecule

ID:114024

General Information
Structure
MolImage
Molecular Formula
C₆H₄INO₃
Molecular Mass
265.00533
Exact Mass
264.92359099
Charge
0
InChI
InChI=1S/C6H4INO3/c7-5-4(9)1-3(2-8-5)6(10)11/h1-2,9H,(H,10,11)
InChIKey
NYMYBMSOYUXVPZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc(c(c1)O)I
Isomeric Smiles
c1(C(=O)O)cc(c(nc1)I)O
Calculated Properties
JChem
Acid pKa
3.6887856
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.74159306
LogD (pH = 7.4)
-2.425267
Log P
1.0711231
Molar Refractivity
46.2088
Polarizability
18.021864
Polar Surface Area
70.42
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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