Molecule

ID:99513

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)6-1-2-7-8(16-14)3-4-15-9(7)5-6/h1-5H,14H2,(H,15,16)
InChIKey
FLBHSBYFKNVRDM-UHFFFAOYSA-N
Canonic Smiles
NNc1ccnc2c1ccc(c2)C(F)(F)F
Isomeric Smiles
n1ccc(c2ccc(cc12)C(F)(F)F)NN
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.838571
LogD (pH = 7.4)
2.390153
Log P
2.4003916
Molar Refractivity
55.6597
Polarizability
20.511839
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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