Molecule

ID:23802

General Information
Structure
Molecular Formula
C₁₂H₁₃IN₂O₂
Molecular Mass
344.14829
Exact Mass
344.00217567
Charge
0
InChI
InChI=1S/C12H13IN2O2/c1-12(2,3)17-11(16)15-7-9(13)8-5-4-6-14-10(8)15/h4-7H,1-3H3
InChIKey
YNWXYUIDHAWPLF-UHFFFAOYSA-N
Canonic Smiles
Ic1cn(c2c1cccn2)C(=O)OC(C)(C)C
Isomeric Smiles
c1cnc2c(c1)c(cn2C(=O)OC(C)(C)C)I
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1437995
LogD (pH = 7.4)
3.1438017
Log P
3.1438017
Molar Refractivity
73.0022
Polarizability
29.07711
Polar Surface Area
44.12
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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