Molecule

ID:136245

General Information
Structure
Molecular Formula
C₁₅H₁₈F₃NO₄
Molecular Mass
333.3029296
Exact Mass
333.11879272
Charge
0
InChI
InChI=1S/C15H18F3NO4/c1-14(2,3)23-13(22)19-11(8-12(20)21)9-5-4-6-10(7-9)15(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21)/t11-/m0/s1
InChIKey
UPKLBXIBSSZUID-NSHDSACASA-N
Canonic Smiles
OC(=O)C[C@@H](c1cccc(c1)C(F)(F)F)NC(=O)OC(C)(C)C
Isomeric Smiles
CC(C)(C)OC(=O)N[C@@H](CC(=O)O)c1cccc(c1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
4.3880315
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.1010864
LogD (pH = 7.4)
0.34652072
Log P
3.2437232
Molar Refractivity
75.8323
Polarizability
28.750696
Polar Surface Area
75.63
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation