Molecule

ID:101674

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₃NO
Molecular Mass
201.1452496
Exact Mass
201.04014848
Charge
0
InChI
InChI=1S/C9H6F3NO/c10-9(11,12)8-3-1-7(2-4-8)5-13-6-14/h1-4H,5H2
InChIKey
MBBQXHDBRSSIKS-UHFFFAOYSA-N
Canonic Smiles
O=C=NCc1ccc(cc1)C(F)(F)F
Isomeric Smiles
C(c1ccc(cc1)CN=C=O)(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5597022
LogD (pH = 7.4)
2.5597022
Log P
2.5597022
Molar Refractivity
43.9245
Polarizability
15.7636385
Polar Surface Area
29.43
Rotatable Bonds
3
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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