Molecule

ID:99385

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₆N
Molecular Mass
243.1489992
Exact Mass
243.04826855
Charge
0
InChI
InChI=1S/C9H7F6N/c1-4-6(8(10,11)12)2-5(16)3-7(4)9(13,14)15/h2-3H,16H2,1H3
InChIKey
JAWFVMIGHVNJHH-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(c(c(c1)C(F)(F)F)C)C(F)(F)F
Isomeric Smiles
FC(c1cc(cc(c1C)C(F)(F)F)N)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.412184
LogD (pH = 7.4)
3.4134223
Log P
3.4134383
Molar Refractivity
47.747
Polarizability
16.030653
Polar Surface Area
26.02
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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