Molecule

ID:31633

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀ClF₃N₂O₂
Molecular Mass
294.6575096
Exact Mass
294.03828991
Charge
0
InChI
InChI=1S/C11H9F3N2O2.ClH/c1-6(9(17)18)16-8-5-3-2-4-7(8)15-10(16)11(12,13)14;/h2-6H,1H3,(H,17,18);1H
InChIKey
XIRQRMISDSOPNJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(n1c2ccccc2nc1C(F)(F)F)C.Cl
Isomeric Smiles
c1(n(c2c(n1)cccc2)C(C(=O)O)C)C(F)(F)F.Cl
Calculated Properties
JChem
Acid pKa
3.8737855
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1108168
LogD (pH = 7.4)
-0.46319595
Log P
2.565776
Molar Refractivity
55.8946
Polarizability
21.865866
Polar Surface Area
55.12
Rotatable Bonds
3
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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