Molecule

ID:31550

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄Cl₂F₃N₃O
Molecular Mass
332.1495696
Exact Mass
331.0466021
Charge
0
InChI
InChI=1S/C11H12F3N3O.2ClH/c12-11(13,14)10-16-8-6-7(15)2-3-9(8)17(10)4-1-5-18;;/h2-3,6,18H,1,4-5,15H2;2*1H
InChIKey
YSCBOXWBXFROQC-UHFFFAOYSA-N
Canonic Smiles
OCCCn1c2ccc(cc2nc1C(F)(F)F)N.Cl.Cl
Isomeric Smiles
c1(nc2c(n1CCCO)ccc(c2)N)C(F)(F)F.Cl.Cl
Calculated Properties
JChem
Acid pKa
15.923059
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2554941
LogD (pH = 7.4)
1.2791939
Log P
1.2795053
Molar Refractivity
61.1742
Polarizability
22.951824
Polar Surface Area
64.07
Rotatable Bonds
4
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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