Molecule

ID:1077

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇F₃N₂O₃
Molecular Mass
366.3343896
Exact Mass
366.11912707
Charge
0
InChI
InChI=1S/C18H17F3N2O3/c19-18(20,21)15-7-3-5-13(11-15)17(14-6-4-9-22-12-14)23-26-10-2-1-8-16(24)25/h3-7,9,11-12H,1-2,8,10H2,(H,24,25)/b23-17+
InChIKey
GLLPUTYLZIKEGF-HAVVHWLPSA-N
Canonic Smiles
OC(=O)CCCCO/N=C(\c1cccc(c1)C(F)(F)F)/c1cccnc1
Isomeric Smiles
FC(F)(F)c1cc(/C(=N\OCCCCC(=O)O)/c2cccnc2)ccc1
Calculated Properties
JChem
Acid pKa
3.5016081
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.0985515
LogD (pH = 7.4)
0.61658835
Log P
3.1325717
Molar Refractivity
88.8943
Polarizability
33.11654
Polar Surface Area
71.78
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.24
LOG S
-4.64
Solubility (Water)
8.39e-03 g/l
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
No Data Available
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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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