Molecule

ID:22063

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃ClF₃N₃
Molecular Mass
279.6892296
Exact Mass
279.07500977
Charge
0
InChI
InChI=1S/C11H13ClF3N3/c1-7-6-18(3-2-16-7)10-9(12)4-8(5-17-10)11(13,14)15/h4-5,7,16H,2-3,6H2,1H3
InChIKey
COHIQGNDIJOLQX-UHFFFAOYSA-N
Canonic Smiles
CC1NCCN(C1)c1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
c1(cnc(c(c1)Cl)N1CCNC(C1)C)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.16087174
LogD (pH = 7.4)
1.3846792
Log P
2.8206146
Molar Refractivity
64.5959
Polarizability
23.688042
Polar Surface Area
28.16
Rotatable Bonds
2
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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