Molecule

ID:121098

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈Cl₂F₃N₃O
Molecular Mass
314.0912296
Exact Mass
312.99965191
Charge
0
InChI
InChI=1S/C10H7ClF3N3O.ClH/c11-7-2-1-5(10(12,13)14)3-6(7)9-16-8(4-15)18-17-9;/h1-3H,4,15H2;1H
InChIKey
JCLCLGVLZLYKNT-UHFFFAOYSA-N
Canonic Smiles
NCc1onc(n1)c1cc(ccc1Cl)C(F)(F)F.Cl
Isomeric Smiles
c1(nc(on1)CN)c1cc(C(F)(F)F)ccc1Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2807168
LogD (pH = 7.4)
2.710529
Log P
2.889998
Molar Refractivity
70.6641
Polarizability
22.278675
Polar Surface Area
64.94
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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