Molecule

ID:41623

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClF₃N₂
Molecular Mass
236.6214296
Exact Mass
236.03281061
Charge
0
InChI
InChI=1S/C9H8ClF3N2/c1-2-3-14-8-7(10)4-6(5-15-8)9(11,12)13/h2,4-5H,1,3H2,(H,14,15)
InChIKey
DSLCJFVLPZHUPD-UHFFFAOYSA-N
Canonic Smiles
C=CCNc1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
c1(cnc(c(c1)Cl)NCC=C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
17.986883
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.029472
LogD (pH = 7.4)
3.0358698
Log P
3.035952
Molar Refractivity
54.3496
Polarizability
19.004082
Polar Surface Area
24.92
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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