Molecule

ID:113032

General Information
Structure
MolImage
Molecular Formula
C₇H₆INO₃
Molecular Mass
279.03191
Exact Mass
278.93924106
Charge
0
InChI
InChI=1S/C7H6INO3/c1-12-6-5(7(10)11)2-4(8)3-9-6/h2-3H,1H3,(H,10,11)
InChIKey
JQXYEJBNCOTMQU-UHFFFAOYSA-N
Canonic Smiles
COc1ncc(cc1C(=O)O)I
Isomeric Smiles
c1(c(ncc(c1)I)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.415102
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6611791
LogD (pH = 7.4)
-1.0974604
Log P
1.778887
Molar Refractivity
51.2965
Polarizability
19.777237
Polar Surface Area
59.42
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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