Molecule

ID:40029

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉F₃N₄
Molecular Mass
242.2004696
Exact Mass
242.07793097
Charge
0
InChI
InChI=1S/C10H9F3N4/c1-17(14)8-6-4-2-3-5-7(6)15-9(16-8)10(11,12)13/h2-5H,14H2,1H3
InChIKey
UUJOZBHIVVREQK-UHFFFAOYSA-N
Canonic Smiles
CN(c1nc(nc2c1cccc2)C(F)(F)F)N
Isomeric Smiles
c1cccc2c1c(nc(n2)C(F)(F)F)N(N)C
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.115645
LogD (pH = 7.4)
3.1386476
Log P
3.138949
Molar Refractivity
68.2606
Polarizability
21.518822
Polar Surface Area
55.04
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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