Molecule

ID:62895

General Information
Structure
Molecular Formula
C₁₂H₁₅Cl₂F₃N₄
Molecular Mass
343.1755096
Exact Mass
342.06258652
Charge
0
InChI
InChI=1S/C12H13F3N4.2ClH/c13-12(14,15)10-7-9(8-3-1-2-4-16-8)18-11-17-5-6-19(10)11;;/h5-8,16H,1-4H2;2*1H
InChIKey
CDHCEGSBHQQLAR-UHFFFAOYSA-N
Canonic Smiles
FC(c1cc(nc2n1ccn2)C1CCCCN1)(F)F.Cl.Cl
Isomeric Smiles
c12n(c(cc(n1)C1NCCCC1)C(F)(F)F)ccn2.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.4706271
LogD (pH = 7.4)
0.21696448
Log P
1.3072877
Molar Refractivity
65.2539
Polarizability
23.569159
Polar Surface Area
42.22
Rotatable Bonds
2
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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