Molecule

ID:45063

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆INO₃
Molecular Mass
315.06401
Exact Mass
314.93924106
Charge
0
InChI
InChI=1S/C10H6INO3/c11-5-1-2-8-6(3-5)9(13)7(4-12-8)10(14)15/h1-4H,(H,12,13)(H,14,15)
InChIKey
MPPGVYGQCYVNRZ-UHFFFAOYSA-N
Canonic Smiles
Ic1ccc2c(c1)c(=O)c(c[nH]2)C(=O)O
Isomeric Smiles
c1(c(=O)c2c([nH]c1)ccc(c2)I)C(=O)O
Calculated Properties
JChem
Acid pKa
5.0621696
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.8982366
LogD (pH = 7.4)
0.41158667
Log P
2.4661176
Molar Refractivity
64.4555
Polarizability
23.786184
Polar Surface Area
66.4
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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