Molecule

ID:115472

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄F₃N₅O
Molecular Mass
337.2997696
Exact Mass
337.11504475
Charge
0
InChI
InChI=1S/C15H14F3N5O/c16-15(17,18)11-3-1-2-10(6-11)8-22-9-20-13-12(14(22)24)7-21-23(13)5-4-19/h1-3,6-7,9H,4-5,8,19H2
InChIKey
MQJQTEQYNCKRQB-UHFFFAOYSA-N
Canonic Smiles
NCCn1ncc2c1ncn(c2=O)Cc1cccc(c1)C(F)(F)F
Isomeric Smiles
c12c(ncn(c1=O)Cc1cc(C(F)(F)F)ccc1)n(nc2)CCN
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.7290337
LogD (pH = 7.4)
-0.90069264
Log P
1.2709067
Molar Refractivity
94.4889
Polarizability
29.556225
Polar Surface Area
76.51
Rotatable Bonds
5
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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