Molecule

ID:44152

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈F₃IN₂O₂
Molecular Mass
384.0930996
Exact Mass
383.95826017
Charge
0
InChI
InChI=1S/C11H8F3IN2O2/c1-19-9(18)3-7-5-17-4-6(11(12,13)14)2-8(15)10(17)16-7/h2,4-5H,3H2,1H3
InChIKey
HRHUMTJCPYZLKV-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1nc2n(c1)cc(cc2I)C(F)(F)F
Isomeric Smiles
c1(cn2c(c(c1)I)nc(c2)CC(=O)OC)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.559166
LogD (pH = 7.4)
2.7330582
Log P
2.735835
Molar Refractivity
70.9773
Polarizability
26.416916
Polar Surface Area
43.6
Rotatable Bonds
4
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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