Molecule

ID:57349

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂FNO₃
Molecular Mass
225.2162832
Exact Mass
225.08012147
Charge
0
InChI
InChI=1S/C11H12FNO3/c1-7-2-3-8(12)9(6-7)13-10(14)4-5-11(15)16/h2-3,6H,4-5H2,1H3,(H,13,14)(H,15,16)
InChIKey
CHWRAGGSWHBHFW-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(NC(=O)CCC(=O)O)c(cc1)F
Isomeric Smiles
C(=O)(CCC(=O)O)Nc1c(ccc(c1)C)F
Calculated Properties
JChem
Acid pKa
4.037358
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.21829262
LogD (pH = 7.4)
-1.4453201
Log P
1.6919422
Molar Refractivity
57.0719
Polarizability
20.944067
Polar Surface Area
66.4
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