Molecule
ID:54020
General Information
Molecular Formula
C₁₁H₈ClF₃N₂O₂
Molecular Mass
292.6416296
Exact Mass
292.02263985
Charge
0
InChI
InChI=1S/C11H8ClF3N2O2/c1-2-19-10(18)7(4-16)9-8(12)3-6(5-17-9)11(13,14)15/h3,5,17H,2H2,1H3/b9-7+
InChIKey
KJDJZZQMWZXFAX-VQHVLOKHSA-N
Canonic Smiles
CCOC(=O)/C(=c\1/[nH]cc(cc1Cl)C(F)(F)F)/C#N
Isomeric Smiles
c1(c[nH]/c(=C(\C#N)/C(=O)OCC)/c(c1)Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
19.87593
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5022421
LogD (pH = 7.4)
1.5022421
Log P
1.5022421
Molar Refractivity
64.4714
Polarizability
22.746758
Polar Surface Area
62.12
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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