Molecule

ID:96654

General Information
Structure
MolImage
Molecular Formula
C₉H₈F₃N₃OS
Molecular Mass
263.2395296
Exact Mass
263.03401755
Charge
0
InChI
InChI=1S/C9H8F3N3OS/c10-9(11,12)6-3-1-5(2-4-6)7(16)14-15-8(13)17/h1-4H,(H,14,16)(H3,13,15,17)
InChIKey
RQAKSLMECMNKGF-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)C(F)(F)F)NNC(=S)N
Isomeric Smiles
N(C(=O)c1ccc(cc1)C(F)(F)F)NC(=S)N
Calculated Properties
JChem
Acid pKa
13.404363
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
1.6686093
LogD (pH = 7.4)
1.6686091
Log P
1.6686093
Molar Refractivity
60.6436
Polarizability
21.926281
Polar Surface Area
67.15
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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