Molecule

ID:42364

General Information
Structure
Molecular Formula
C₁₂H₁₅F₃N₂O₂
Molecular Mass
276.2549096
Exact Mass
276.10856239
Charge
0
InChI
InChI=1S/C12H15F3N2O2/c1-19-11(18)3-2-6-17-10-5-4-8(7-9(10)16)12(13,14)15/h4-5,7,17H,2-3,6,16H2,1H3
InChIKey
BHMRIWNNVWWWAP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CCCNc1ccc(cc1N)C(F)(F)F
Isomeric Smiles
c1(cc(c(cc1)NCCCC(=O)OC)N)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5305458
LogD (pH = 7.4)
1.6428592
Log P
1.6444978
Molar Refractivity
67.234
Polarizability
23.79529
Polar Surface Area
64.35
Rotatable Bonds
7
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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