Molecule

ID:78070

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈IN₃O₂
Molecular Mass
353.11529
Exact Mass
352.96612451
Charge
0
InChI
InChI=1S/C12H8IN3O2/c13-7-3-1-6(2-4-7)8-5-14-10-9(8)11(17)16-12(18)15-10/h1-5H,(H3,14,15,16,17,18)
InChIKey
YGNWVBNWTSLGCI-UHFFFAOYSA-N
Canonic Smiles
Ic1ccc(cc1)c1c[nH]c2c1c(=O)[nH]c(=O)[nH]2
Isomeric Smiles
[nH]1c(=O)[nH]c(=O)c2c1[nH]cc2c1ccc(cc1)I
Calculated Properties
JChem
Acid pKa
10.5535555
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
3.1422887
LogD (pH = 7.4)
3.1419911
Log P
3.1422925
Molar Refractivity
76.2869
Polarizability
29.283249
Polar Surface Area
73.99
Rotatable Bonds
1
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
No Data Available
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Molecule Details
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References
Bioactivity
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