Molecule

ID:22017

General Information
Structure
Molecular Formula
C₁₃H₁₃F₃N₂O₄
Molecular Mass
318.2485296
Exact Mass
318.08274157
Charge
0
InChI
InChI=1S/C13H13F3N2O4/c14-13(15,16)8-4-5-9(11(7-8)18(21)22)17-6-2-1-3-10(17)12(19)20/h4-5,7,10H,1-3,6H2,(H,19,20)
InChIKey
SNQXBGASHVBPGQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCCN1c1ccc(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
c1c(cc(c(c1)N1C(CCCC1)C(=O)O)[N+](=O)[O-])C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.5175643
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.4646456
LogD (pH = 7.4)
0.06936272
Log P
3.439428
Molar Refractivity
71.7569
Polarizability
25.614038
Polar Surface Area
86.36
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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