Molecule

ID:100752

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄FNO₃
Molecular Mass
239.2428632
Exact Mass
239.09577153
Charge
0
InChI
InChI=1S/C12H14FNO3/c1-12(2,3)17-11(16)14-10-5-4-9(13)6-8(10)7-15/h4-7H,1-3H3,(H,14,16)
InChIKey
KRTNPYAOWNCJNZ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(F)ccc1NC(=O)OC(C)(C)C
Isomeric Smiles
Fc1cc(c(cc1)NC(=O)OC(C)(C)C)C=O
Calculated Properties
JChem
Acid pKa
12.459987
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.739411
LogD (pH = 7.4)
2.7394075
Log P
2.7394114
Molar Refractivity
63.1506
Polarizability
23.055439
Polar Surface Area
55.4
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