Molecule

ID:43864

General Information
Structure
MolImage
Molecular Formula
C₇H₇IN₂O₄
Molecular Mass
310.04595
Exact Mass
309.94505471
Charge
0
InChI
InChI=1S/C7H7IN2O4/c1-13-6(11)4-3(8)5(10-9-4)7(12)14-2/h1-2H3,(H,9,10)
InChIKey
DZTBXBZXHKXCOV-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1[nH]nc(c1I)C(=O)OC
Isomeric Smiles
c1(c(c(n[nH]1)C(=O)OC)I)C(=O)OC
Calculated Properties
JChem
Acid pKa
5.4804797
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0192465
LogD (pH = 7.4)
-0.12390586
Log P
1.3191797
Molar Refractivity
56.664
Polarizability
21.677929
Polar Surface Area
81.28
Rotatable Bonds
4
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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