Molecule

ID:100862

General Information
Structure
MolImage
Molecular Formula
C₉H₅F₃N₄O
Molecular Mass
242.1574096
Exact Mass
242.04154546
Charge
0
InChI
InChI=1S/C9H5F3N4O/c10-9(11,12)6-3-7(17)16-8(15-6)5-4-13-1-2-14-5/h1-4H,(H,15,16,17)
InChIKey
VNJYQRKONYKZKV-UHFFFAOYSA-N
Canonic Smiles
Oc1nc(nc(c1)C(F)(F)F)c1nccnc1
Isomeric Smiles
n1c(nc(cc1C(F)(F)F)O)c1cnccn1
Calculated Properties
JChem
Acid pKa
11.917127
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.9300021
LogD (pH = 7.4)
1.9299898
Log P
1.9300027
Molar Refractivity
61.3437
Polarizability
18.973764
Polar Surface Area
71.79
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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