Molecule

ID:96002

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)13(24)12(10-22-8-4-5-9-22)14-19-20-21-23(14)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2
InChIKey
UIGZJKRATKVCJU-UHFFFAOYSA-N
Canonic Smiles
O=C(C(F)(F)F)/C(=C\N1CCCC1)/c1nnnn1c1ccccc1
Isomeric Smiles
n1(c2ccccc2)c(nnn1)/C(=C/N1CCCC1)/C(=O)C(F)(F)F
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.066557
LogD (pH = 7.4)
3.0717247
Log P
3.071791
Molar Refractivity
83.9624
Polarizability
30.027145
Polar Surface Area
63.91
Rotatable Bonds
5
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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