Molecule

ID:99732

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₃N₂
Molecular Mass
200.1604896
Exact Mass
200.05613289
Charge
0
InChI
InChI=1S/C9H7F3N2/c1-5-2-3-6-7(4-5)14-8(13-6)9(10,11)12/h2-4H,1H3,(H,13,14)
InChIKey
OLLDPPSRICPSTA-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)[nH]c(n2)C(F)(F)F
Isomeric Smiles
[nH]1c2cc(ccc2nc1C(F)(F)F)C
Calculated Properties
JChem
Acid pKa
9.454573
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.0265172
LogD (pH = 7.4)
3.0249524
Log P
3.0283186
Molar Refractivity
45.4606
Polarizability
17.46475
Polar Surface Area
28.68
Rotatable Bonds
1
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
No Data Available
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Molecule Details
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References
Bioactivity
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