Molecule

ID:38777

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄FNO₄
Molecular Mass
255.2422632
Exact Mass
255.09068615
Charge
0
InChI
InChI=1S/C12H14FNO4/c1-12(2,3)18-11(17)14-9-6-7(13)4-5-8(9)10(15)16/h4-6H,1-3H3,(H,14,17)(H,15,16)
InChIKey
WDQLOJRKJMUXDP-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(F)ccc1C(=O)O)OC(C)(C)C
Isomeric Smiles
c1(ccc(cc1NC(=O)OC(C)(C)C)F)C(=O)O
Calculated Properties
JChem
Acid pKa
3.355832
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.5547452
LogD (pH = 7.4)
-0.72917265
Log P
2.6844919
Molar Refractivity
63.8228
Polarizability
23.560732
Polar Surface Area
75.63
Rotatable Bonds
4
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