Molecule

ID:117396

General Information
Structure
MolImage
Molecular Formula
C₈H₈F₃N₃
Molecular Mass
203.1644296
Exact Mass
203.06703193
Charge
0
InChI
InChI=1S/C8H8F3N3/c9-8(10,11)5-2-1-3-6(4-5)14-7(12)13/h1-4H,(H4,12,13,14)
InChIKey
UNZKIANEZWFDER-UHFFFAOYSA-N
Canonic Smiles
NC(=N)Nc1cccc(c1)C(F)(F)F
Isomeric Smiles
C(c1cc(NC(=N)N)ccc1)(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.5882906
LogD (pH = 7.4)
-0.45019123
Log P
1.8250873
Molar Refractivity
58.1655
Polarizability
16.391998
Polar Surface Area
61.9
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
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References
Bioactivity
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