Molecule

ID:23788

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅IN₂O₃
Molecular Mass
350.15287
Exact Mass
350.01274035
Charge
0
InChI
InChI=1S/C11H15IN2O3/c1-11(2,3)17-10(15)14-9-5-8(16-4)7(12)6-13-9/h5-6H,1-4H3,(H,13,14,15)
InChIKey
DBHLXRWGUVAAOF-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ncc1I)NC(=O)OC(C)(C)C
Isomeric Smiles
c1(cnc(cc1OC)NC(=O)OC(C)(C)C)I
Calculated Properties
JChem
Acid pKa
12.809349
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.0277112
LogD (pH = 7.4)
3.032206
Log P
3.0322652
Molar Refractivity
74.3325
Polarizability
28.357761
Polar Surface Area
60.45
Rotatable Bonds
4
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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