Molecule

ID:99313

General Information
Structure
MolImage
Molecular Formula
C₇H₅F₃N₂O
Molecular Mass
190.1226096
Exact Mass
190.03539745
Charge
0
InChI
InChI=1S/C7H5F3N2O/c8-7(9,10)6(13)12-5-1-3-11-4-2-5/h1-4H,(H,11,12,13)
InChIKey
WQSUOLIZDLLWDZ-UHFFFAOYSA-N
Canonic Smiles
O=C(C(F)(F)F)Nc1ccncc1
Isomeric Smiles
n1ccc(cc1)NC(=O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.489481
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.88691443
LogD (pH = 7.4)
1.1209232
Log P
1.1256124
Molar Refractivity
39.7743
Polarizability
13.8925495
Polar Surface Area
41.99
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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