Molecule

ID:32548

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇IN₂O₃
Molecular Mass
364.17945
Exact Mass
364.02839041
Charge
0
InChI
InChI=1S/C12H17IN2O3/c1-12(2,3)18-11(16)15-6-8-5-14-7-9(17-4)10(8)13/h5,7H,6H2,1-4H3,(H,15,16)
InChIKey
ZIIORNOJVCUHCR-UHFFFAOYSA-N
Canonic Smiles
COc1cncc(c1I)CNC(=O)OC(C)(C)C
Isomeric Smiles
c1(cncc(c1I)CNC(=O)OC(C)(C)C)OC
Calculated Properties
JChem
Acid pKa
13.125478
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1414108
LogD (pH = 7.4)
2.14467
Log P
2.1447124
Molar Refractivity
77.0732
Polarizability
30.165651
Polar Surface Area
60.45
Rotatable Bonds
5
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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