Molecule

ID:2388

General Information
Structure
MolImage
Molecular Formula
C₉H₆INO₅
Molecular Mass
335.05211
Exact Mass
334.9290703
Charge
0
InChI
InChI=1S/C9H6INO5/c10-4-1-2-6(5(3-4)8(13)14)11-7(12)9(15)16/h1-3H,(H,11,12)(H,13,14)(H,15,16)
InChIKey
SHSWHSQPJKMCPN-UHFFFAOYSA-N
Canonic Smiles
Ic1ccc(c(c1)C(=O)O)NC(=O)C(=O)O
Isomeric Smiles
c1cc(c(cc1I)C(=O)O)NC(=O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.4708065
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-3.078563
LogD (pH = 7.4)
-4.517922
Log P
2.4070778
Molar Refractivity
63.3346
Polarizability
23.706985
Polar Surface Area
103.7
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.58
LOG S
-3.3
Solubility (Water)
1.66e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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