Molecule

ID:100740

General Information
Structure
Molecular Formula
C₇H₅F₃INO
Molecular Mass
303.0203796
Exact Mass
302.93679645
Charge
0
InChI
InChI=1S/C7H5F3INO/c8-7(9,10)13-4-1-2-6(12)5(11)3-4/h1-3H,12H2
InChIKey
QDKAGYKFJHVWBK-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1I)OC(F)(F)F
Isomeric Smiles
Nc1c(cc(cc1)OC(F)(F)F)I
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.5023317
LogD (pH = 7.4)
3.5043502
Log P
3.504376
Molar Refractivity
47.1912
Polarizability
19.049755
Polar Surface Area
35.25
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
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Molecule Details
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References
Bioactivity
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