Molecule

ID:44383

General Information
Structure
MolImage
Molecular Formula
C₈H₄ClF₃N₂O
Molecular Mass
236.5783696
Exact Mass
235.9964251
Charge
0
InChI
InChI=1S/C8H4ClF3N2O/c1-3-6(9)5(8(10,11)12)4(2-13)7(15)14-3/h1H3,(H,14,15)
InChIKey
ASIAROODYAVYRI-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(O)nc(c(c1C(F)(F)F)Cl)C
Isomeric Smiles
c1(c(nc(c(c1C(F)(F)F)C#N)O)C)Cl
Calculated Properties
JChem
Acid pKa
9.452117
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5157773
LogD (pH = 7.4)
2.5120463
Log P
2.515825
Molar Refractivity
47.2871
Polarizability
17.06075
Polar Surface Area
56.91
Rotatable Bonds
1
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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