Molecule

ID:54728

General Information
Structure
MolImage
Molecular Formula
C₈H₇FINO₂
Molecular Mass
295.0495532
Exact Mass
294.95055469
Charge
0
InChI
InChI=1S/C8H7FINO2/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3H,11H2,1H3
InChIKey
DABNKPUBBFHERT-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(F)c(c(c1)I)N
Isomeric Smiles
c1(c(cc(C(=O)OC)cc1F)I)N
Calculated Properties
JChem
Acid pKa
15.069968
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2194414
LogD (pH = 7.4)
2.2194433
Log P
2.2194433
Molar Refractivity
56.3626
Polarizability
21.05833
Polar Surface Area
52.32
Rotatable Bonds
2
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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