Molecule

ID:41245

General Information
Structure
Molecular Formula
C₄H₄F₃N₃
Molecular Mass
151.0898696
Exact Mass
151.0357318
Charge
0
InChI
InChI=1S/C4H4F3N3/c1-2-8-3(10-9-2)4(5,6)7/h1H3,(H,8,9,10)
InChIKey
ZWXAVIBKKKTERN-UHFFFAOYSA-N
Canonic Smiles
Cc1[nH]nc(n1)C(F)(F)F
Isomeric Smiles
c1(nc([nH]n1)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
8.495878
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4218525
LogD (pH = 7.4)
1.3897594
Log P
1.4222815
Molar Refractivity
28.9948
Polarizability
9.641843
Polar Surface Area
41.57
Rotatable Bonds
1
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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