Molecule

ID:6433

General Information
Structure
Molecular Formula
C₉H₇F₃INO
Molecular Mass
329.0576596
Exact Mass
328.95244651
Charge
0
InChI
InChI=1S/C9H7F3INO/c1-5(15)14-8-3-2-6(13)4-7(8)9(10,11)12/h2-4H,1H3,(H,14,15)
InChIKey
DLROSNQUSLJYBU-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1C(F)(F)F)I
Isomeric Smiles
c1cc(cc(c1NC(=O)C)C(F)(F)F)I
Calculated Properties
JChem
Acid pKa
12.940797
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.017749
LogD (pH = 7.4)
3.0177479
Log P
3.017749
Molar Refractivity
60.2572
Polarizability
21.961637
Polar Surface Area
29.1
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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