Molecule

ID:60971

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄F₃N₅O₂
Molecular Mass
329.2777696
Exact Mass
329.10995937
Charge
0
InChI
InChI=1S/C13H14F3N5O2/c1-4-23-10(22)8-7-17-12-18-11(13(14,15)16)19-21(12)9(8)5-6-20(2)3/h5-7H,4H2,1-3H3/b6-5+
InChIKey
XBPYTWQRBLAPKF-AATRIKPKSA-N
Canonic Smiles
CCOC(=O)c1cnc2n(c1/C=C/N(C)C)nc(n2)C(F)(F)F
Isomeric Smiles
c1(nc2n(n1)c(c(cn2)C(=O)OCC)/C=C/N(C)C)C(F)(F)F
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.3035223
LogD (pH = 7.4)
2.5489953
Log P
2.6528344
Molar Refractivity
89.2817
Polarizability
27.480936
Polar Surface Area
72.62
Rotatable Bonds
6
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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