Molecule

ID:10795

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆F₃N₃O₆
Molecular Mass
355.2671496
Exact Mass
355.09911991
Charge
0
InChI
InChI=1S/C10H15N3O4.C2HF3O2/c14-7-6-8(15)13-10(12-7)11-5-3-1-2-4-9(16)17;3-2(4,5)1(6)7/h1-6H2,(H,16,17)(H2,11,12,13,14,15);(H,6,7)
InChIKey
FKXMDPLRKTYUAC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(F)(F)F.OC(=O)CCCCCNC1=NC(=O)CC(=O)N1
Isomeric Smiles
N1=C(NC(=O)CC1=O)NCCCCCC(=O)O.C(C(=O)O)(F)(F)F
Calculated Properties
JChem
Acid pKa
4.498191
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.557326
LogD (pH = 7.4)
-4.035282
Log P
-0.48291424
Molar Refractivity
57.4696
Polarizability
22.254456
Polar Surface Area
107.86
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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