Molecule
ID:96577
General Information
Molecular Formula
C₁₉H₁₈F₃N₃O
Molecular Mass
361.3609296
Exact Mass
361.14019687
Charge
0
InChI
InChI=1S/C19H18F3N3O/c20-19(21,22)16-7-4-10-23-18(16)25-13-11-24(12-14-25)17(26)9-8-15-5-2-1-3-6-15/h1-10H,11-14H2
InChIKey
KJGFAMOXNKPYLS-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)c1ncccc1C(F)(F)F)/C=C/c1ccccc1
Isomeric Smiles
N1(c2c(cccn2)C(F)(F)F)CCN(CC1)C(=O)/C=C/c1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.4955254
LogD (pH = 7.4)
3.7644503
Log P
3.7693691
Molar Refractivity
95.3544
Polarizability
34.384003
Polar Surface Area
36.44
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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