Molecule

ID:54593

General Information
Structure
Molecular Formula
C₁₁H₁₂IN₃O₂
Molecular Mass
345.13635
Exact Mass
344.99742464
Charge
0
InChI
InChI=1S/C11H12IN3O2/c1-11(2,3)17-10(16)15-9-7(5-14-15)4-8(12)6-13-9/h4-6H,1-3H3
InChIKey
OEWBCEOBCVBANN-UHFFFAOYSA-N
Canonic Smiles
Ic1cnc2c(c1)cnn2C(=O)OC(C)(C)C
Isomeric Smiles
c1(cnc2c(c1)cnn2C(=O)OC(C)(C)C)I
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.3681016
LogD (pH = 7.4)
2.3681016
Log P
2.3681016
Molar Refractivity
71.9308
Polarizability
28.274033
Polar Surface Area
57.01
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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