Molecule

ID:54544

General Information
Structure
Molecular Formula
C₉H₅F₃N₂O
Molecular Mass
214.1440096
Exact Mass
214.03539745
Charge
0
InChI
InChI=1S/C9H5F3N2O/c10-9(11,12)7-3-14-8-5(1-2-13-8)6(7)4-15/h1-4H,(H,13,14)
InChIKey
NZIOEGPYGBYZAP-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(cnc2c1cc[nH]2)C(F)(F)F
Isomeric Smiles
c1(cnc2c(c1C=O)cc[nH]2)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.471013
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8121065
LogD (pH = 7.4)
1.8121477
Log P
1.8121482
Molar Refractivity
47.4979
Polarizability
17.106155
Polar Surface Area
45.75
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
References
Bioactivity
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