Molecule

ID:98778

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₃NO
Molecular Mass
201.1452496
Exact Mass
201.04014848
Charge
0
InChI
InChI=1S/C9H6F3NO/c1-6-2-3-7(13-5-14)4-8(6)9(10,11)12/h2-4H,1H3
InChIKey
XWSZWQGFJRBXMO-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1ccc(c(c1)C(F)(F)F)C
Isomeric Smiles
FC(c1c(ccc(c1)N=C=O)C)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2740712
LogD (pH = 7.4)
3.2740712
Log P
3.2740712
Molar Refractivity
46.1449
Polarizability
15.677601
Polar Surface Area
29.43
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
No Data Available
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Molecule Details
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References
Bioactivity
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