Molecule

ID:33271

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂IN₃O
Molecular Mass
305.11555
Exact Mass
305.00251002
Charge
0
InChI
InChI=1S/C9H12IN3O/c1-6(9(14)13-11)12-8-4-2-7(10)3-5-8/h2-6,12H,11H2,1H3,(H,13,14)
InChIKey
YQJVPSPDLXOJGT-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C(Nc1ccc(cc1)I)C
Isomeric Smiles
C(=O)(C(Nc1ccc(I)cc1)C)NN
Calculated Properties
JChem
Acid pKa
11.847369
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.3171691
LogD (pH = 7.4)
1.3182695
Log P
1.3182976
Molar Refractivity
66.4991
Polarizability
24.81828
Polar Surface Area
67.15
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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