Molecule

ID:40285

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃FO₃
Molecular Mass
224.2282232
Exact Mass
224.0848725
Charge
0
InChI
InChI=1S/C12H13FO3/c13-8-1-9-16-11-5-2-10(3-6-11)4-7-12(14)15/h2-7H,1,8-9H2,(H,14,15)/b7-4+
InChIKey
OYMMKASGSUZMPT-QPJJXVBHSA-N
Canonic Smiles
FCCCOc1ccc(cc1)/C=C/C(=O)O
Isomeric Smiles
C(=O)(/C=C/c1ccc(cc1)OCCCF)O
Calculated Properties
JChem
Acid pKa
3.9561203
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6877114
LogD (pH = 7.4)
-0.9443305
Log P
2.2393644
Molar Refractivity
58.9887
Polarizability
22.123377
Polar Surface Area
46.53
Rotatable Bonds
6
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