Molecule

ID:42335

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀Cl₂F₃N₃O
Molecular Mass
316.1071096
Exact Mass
315.01530198
Charge
0
InChI
InChI=1S/C10H10Cl2F3N3O/c11-4-8(19)16-1-2-17-9-7(12)3-6(5-18-9)10(13,14)15/h3,5H,1-2,4H2,(H,16,19)(H,17,18)
InChIKey
PXOKQWFQXCEYDL-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NCCNc1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
c1(cc(c(nc1)NCCNC(=O)CCl)Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.577195
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.8570043
LogD (pH = 7.4)
1.8635653
Log P
1.8639088
Molar Refractivity
67.3337
Polarizability
24.388107
Polar Surface Area
54.02
Rotatable Bonds
6
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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