Molecule

ID:97819

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉ClF₃N₃O
Molecular Mass
279.6461696
Exact Mass
279.03862426
Charge
0
InChI
InChI=1S/C10H9ClF3N3O/c11-8-3-6(10(12,13)14)4-16-9(8)17-5-7(18)1-2-15/h3-4,7,18H,1,5H2,(H,16,17)
InChIKey
LTZIGNBKBAUAHK-UHFFFAOYSA-N
Canonic Smiles
N#CCC(CNc1ncc(cc1Cl)C(F)(F)F)O
Isomeric Smiles
n1c(c(cc(c1)C(F)(F)F)Cl)NCC(CC#N)O
Calculated Properties
JChem
Acid pKa
14.219793
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.4406078
LogD (pH = 7.4)
1.447227
Log P
1.4473121
Molar Refractivity
60.9127
Polarizability
21.734509
Polar Surface Area
68.94
Rotatable Bonds
5
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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