Molecule

ID:101702

General Information
Structure
Molecular Formula
C₈H₅F₃N₂O
Molecular Mass
202.1333096
Exact Mass
202.03539745
Charge
0
InChI
InChI=1S/C8H5F3N2O/c1-5-6(12-4-14)2-3-7(13-5)8(9,10)11/h2-3H,1H3
InChIKey
BRXUOLWIERBAPA-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1ccc(nc1C)C(F)(F)F
Isomeric Smiles
n1c(C(F)(F)F)ccc(c1C)N=C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.0601907
LogD (pH = 7.4)
2.0601978
Log P
2.060198
Molar Refractivity
43.1663
Polarizability
14.918947
Polar Surface Area
42.32
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
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Molecule Details
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References
Bioactivity
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