Molecule

ID:117810

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClF₃N₃O
Molecular Mass
307.6993296
Exact Mass
307.06992439
Charge
0
InChI
InChI=1S/C12H13ClF3N3O/c13-7-11(20)19-5-3-18(4-6-19)10-2-1-9(8-17-10)12(14,15)16/h1-2,8H,3-7H2
InChIKey
IRLYSGNEYKGGLJ-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)N1CCN(CC1)c1ccc(cn1)C(F)(F)F
Isomeric Smiles
C(c1cnc(N2CCN(C(=O)CCl)CC2)cc1)(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7627286
LogD (pH = 7.4)
1.9443444
Log P
1.947281
Molar Refractivity
69.6914
Polarizability
25.269417
Polar Surface Area
36.44
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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