Molecule

ID:41335

General Information
Structure
Molecular Formula
C₁₄H₁₅F₃N₂O₄
Molecular Mass
332.2751096
Exact Mass
332.09839163
Charge
0
InChI
InChI=1S/C14H15F3N2O4/c1-23-12(21)11-6-10(20)7-19(11)13(22)18-9-4-2-3-8(5-9)14(15,16)17/h2-5,10-11,20H,6-7H2,1H3,(H,18,22)
InChIKey
FFANPHGIUWHMOR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1CC(CN1C(=O)Nc1cccc(c1)C(F)(F)F)O
Isomeric Smiles
N1(C(=O)Nc2cc(ccc2)C(F)(F)F)C(C(=O)OC)CC(C1)O
Calculated Properties
JChem
Acid pKa
13.063354
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2965448
LogD (pH = 7.4)
1.2965438
Log P
1.2965448
Molar Refractivity
74.8227
Polarizability
27.589949
Polar Surface Area
78.87
Rotatable Bonds
4
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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