Molecule

ID:123738

General Information
Structure
Molecular Formula
C₉H₁₀ClF₃N₂O
Molecular Mass
254.6367096
Exact Mass
254.04337529
Charge
0
InChI
InChI=1S/C9H9F3N2O.ClH/c10-9(11,12)6-2-1-3-7(4-6)14-8(15)5-13;/h1-4H,5,13H2,(H,14,15);1H
InChIKey
GRXHBZIHLGUCHL-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)Nc1cccc(c1)C(F)(F)F.Cl
Isomeric Smiles
C(c1cc(NC(=O)CN)ccc1)(F)(F)F.Cl
Calculated Properties
JChem
Acid pKa
13.284973
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.2083824
LogD (pH = 7.4)
0.48601943
Log P
1.1646749
Molar Refractivity
50.2544
Polarizability
17.944206
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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