Molecule

ID:102535

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂IN₃O₄
Molecular Mass
353.11375
Exact Mass
352.98725388
Charge
0
InChI
InChI=1S/C9H12IN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)
InChIKey
WEVJJMPVVFNAHZ-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(CC1O)n1cc(I)c(nc1=O)N
Isomeric Smiles
Nc1nc(=O)n(cc1I)C1CC(O)C(CO)O1
Calculated Properties
JChem
Acid pKa
13.894901
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-0.9111938
LogD (pH = 7.4)
-0.9111939
Log P
-0.9111938
Molar Refractivity
66.3831
Polarizability
26.099108
Polar Surface Area
108.38
Rotatable Bonds
2
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
References
Bioactivity
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