Molecule

ID:45077

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈F₃N₃
Molecular Mass
227.1858296
Exact Mass
227.06703193
Charge
0
InChI
InChI=1S/C10H8F3N3/c1-14-8-6-4-2-3-5-7(6)15-9(16-8)10(11,12)13/h2-5H,1H3,(H,14,15,16)
InChIKey
IPHDZBOXSCMXAC-UHFFFAOYSA-N
Canonic Smiles
CNc1nc(nc2c1cccc2)C(F)(F)F
Isomeric Smiles
c1(nc(c2c(n1)cccc2)NC)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1903815
LogD (pH = 7.4)
3.1904023
Log P
3.1904027
Molar Refractivity
54.9424
Polarizability
20.086155
Polar Surface Area
37.81
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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