Molecule

ID:95230

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆F₃N₃O₃
Molecular Mass
379.3331496
Exact Mass
379.11437605
Charge
0
InChI
InChI=1S/C18H16F3N3O3/c1-11-15(6-7-16(23-11)18(19,20)21)17(25)24-22-8-12-2-4-13(5-3-12)26-9-14-10-27-14/h2-8,14H,9-10H2,1H3,(H,24,25)
InChIKey
BTGLVKQIDGZKQU-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(nc1C)C(F)(F)F)N/N=C/c1ccc(cc1)OCC1CO1
Isomeric Smiles
n1c(ccc(c1C)C(=O)N/N=C/c1ccc(cc1)OCC1OC1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.850693
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.824091
LogD (pH = 7.4)
2.822766
Log P
2.8241267
Molar Refractivity
91.4797
Polarizability
33.554134
Polar Surface Area
76.11
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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