Molecule

ID:93717

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈F₃N₃
Molecular Mass
227.1858296
Exact Mass
227.06703193
Charge
0
InChI
InChI=1S/C10H8F3N3/c11-10(12,13)6-1-2-8-7(5-6)9(16-14)3-4-15-8/h1-5H,14H2,(H,15,16)
InChIKey
UQTCZKQPNYYCTL-UHFFFAOYSA-N
Canonic Smiles
NNc1ccnc2c1cc(cc2)C(F)(F)F
Isomeric Smiles
n1ccc(c2cc(ccc12)C(F)(F)F)NN
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.7187212
LogD (pH = 7.4)
2.3765852
Log P
2.4003916
Molar Refractivity
55.6597
Polarizability
20.511578
Polar Surface Area
50.94
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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