Molecule

ID:100402

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅F₄N₃
Molecular Mass
313.2933128
Exact Mass
313.12021038
Charge
0
InChI
InChI=1S/C15H15F4N3/c16-11-4-1-3-10-12(22-7-2-5-20-6-8-22)9-13(15(17,18)19)21-14(10)11/h1,3-4,9,20H,2,5-8H2
InChIKey
BVXOFEATSZXALH-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc2c1nc(cc2N1CCNCCC1)C(F)(F)F
Isomeric Smiles
N1(c2c3c(nc(c2)C(F)(F)F)c(ccc3)F)CCCNCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.020238627
LogD (pH = 7.4)
0.97445804
Log P
3.1693764
Molar Refractivity
75.8468
Polarizability
28.795292
Polar Surface Area
28.16
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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