Molecule

ID:53646

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆FNO₆
Molecular Mass
313.2783432
Exact Mass
313.09616546
Charge
0
InChI
InChI=1S/C14H16FNO6/c1-4-21-13(17)12(14(18)22-5-2)9-6-8(3)10(15)7-11(9)16(19)20/h6-7,12H,4-5H2,1-3H3
InChIKey
KSDRMZDNRDAPQV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(c1cc(C)c(cc1[N+](=O)[O-])F)C(=O)OCC
Isomeric Smiles
c1(c([N+](=O)[O-])cc(c(c1)C)F)C(C(=O)OCC)C(=O)OCC
Calculated Properties
JChem
Acid pKa
9.1631565
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.9470901
LogD (pH = 7.4)
2.9397607
Log P
2.9471846
Molar Refractivity
75.275
Polarizability
28.267923
Polar Surface Area
98.42
Rotatable Bonds
8
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
暂无数据
点击上传数据
References
Bioactivity
Navigation