Molecule

ID:43239

General Information
Structure
Molecular Formula
C₁₁H₈F₃N₃O
Molecular Mass
255.1959296
Exact Mass
255.06194655
Charge
0
InChI
InChI=1S/C11H8F3N3O/c12-11(13,14)9-3-1-2-8(4-9)5-17-6-10(7-18)15-16-17/h1-4,6-7H,5H2
InChIKey
YRMQYYRETQWMFG-UHFFFAOYSA-N
Canonic Smiles
O=Cc1nnn(c1)Cc1cccc(c1)C(F)(F)F
Isomeric Smiles
c1(cccc(c1)C(F)(F)F)Cn1cc(nn1)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.0095968
LogD (pH = 7.4)
3.009597
Log P
3.009597
Molar Refractivity
70.1035
Polarizability
20.786364
Polar Surface Area
47.78
Rotatable Bonds
4
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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