Molecule

ID:40245

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂F₃N₅O
Molecular Mass
323.2731896
Exact Mass
323.09939469
Charge
0
InChI
InChI=1S/C14H12F3N5O/c1-8(11-5-6-19-13-20-12(18)21-22(11)13)23-10-4-2-3-9(7-10)14(15,16)17/h2-8H,1H3,(H2,18,21)
InChIKey
RXPWVZSANXRTAY-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2n(n1)c(ccn2)C(Oc1cccc(c1)C(F)(F)F)C
Isomeric Smiles
n12c(nc(n2)N)nccc1C(Oc1cc(ccc1)C(F)(F)F)C
Calculated Properties
JChem
Acid pKa
14.8344965
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.8436155
LogD (pH = 7.4)
2.843639
Log P
2.8436391
Molar Refractivity
89.5971
Polarizability
27.818962
Polar Surface Area
78.33
Rotatable Bonds
4
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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