Molecule

ID:98538

General Information
Structure
Molecular Formula
C₉H₆F₃N₃
Molecular Mass
213.1592496
Exact Mass
213.05138187
Charge
0
InChI
InChI=1S/C9H6F3N3/c10-9(11,12)7-5-14-8(15-7)6-3-1-2-4-13-6/h1-5H,(H,14,15)
InChIKey
ACCRSQMCIQOKCB-UHFFFAOYSA-N
Canonic Smiles
FC(c1c[nH]c(n1)c1ccccn1)(F)F
Isomeric Smiles
n1c(cccc1)c1nc(c[nH]1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.80502
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3113785
LogD (pH = 7.4)
2.3097804
Log P
2.3114228
Molar Refractivity
57.1872
Polarizability
17.674883
Polar Surface Area
41.57
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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