Molecule

ID:33781

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂IN₃O₃
Molecular Mass
361.13575
Exact Mass
360.99233926
Charge
0
InChI
InChI=1S/C11H12IN3O3/c1-5-9(12)6(2)15(13-5)4-8-7(3)18-14-10(8)11(16)17/h4H2,1-3H3,(H,16,17)
InChIKey
PZAINGBAOLZTBB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1noc(c1Cn1nc(c(c1C)I)C)C
Isomeric Smiles
c1(c(noc1C)C(=O)O)Cn1nc(c(c1C)I)C
Calculated Properties
JChem
Acid pKa
3.7251406
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.1708545
LogD (pH = 7.4)
-1.321748
Log P
1.7166785
Molar Refractivity
86.1536
Polarizability
27.608139
Polar Surface Area
81.15
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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