Molecule

ID:43102

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁IN₂O₂
Molecular Mass
330.12171
Exact Mass
329.9865256
Charge
0
InChI
InChI=1S/C11H11IN2O2/c1-3-16-11(15)9-6-14-5-8(12)4-7(2)10(14)13-9/h4-6H,3H2,1-2H3
InChIKey
MWKDLTYUKVBKHO-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(I)cn2c1nc(c2)C(=O)OCC
Isomeric Smiles
n1c2n(cc1C(=O)OCC)cc(cc2C)I
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.7279842
LogD (pH = 7.4)
2.7477918
Log P
2.7480505
Molar Refractivity
70.742
Polarizability
26.572937
Polar Surface Area
43.6
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
No Data Available
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Molecule Details
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References
Bioactivity
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