Molecule

ID:36077

General Information
Structure
Molecular Formula
C₁₃H₁₄INO₂
Molecular Mass
343.16023
Exact Mass
343.00692669
Charge
0
InChI
InChI=1S/C13H14INO2/c1-8-13(12(16)7-14)10-6-9(17-3)4-5-11(10)15(8)2/h4-6H,7H2,1-3H3
InChIKey
IWDPQQZCTAJEGR-UHFFFAOYSA-N
Canonic Smiles
ICC(=O)c1c(C)n(c2c1cc(OC)cc2)C
Isomeric Smiles
c1cc2c(cc1OC)c(c(n2C)C)C(=O)CI
Calculated Properties
JChem
Acid pKa
15.433054
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.8407824
LogD (pH = 7.4)
2.8407824
Log P
2.8407824
Molar Refractivity
77.1407
Polarizability
30.197428
Polar Surface Area
31.23
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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