Molecule

ID:100387

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁FO₃
Molecular Mass
198.1909432
Exact Mass
198.06922243
Charge
0
InChI
InChI=1S/C10H11FO3/c1-6(2)14-7-3-4-8(10(12)13)9(11)5-7/h3-6H,1-2H3,(H,12,13)
InChIKey
LFYMPARUPZDGHJ-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ccc(c(c1)F)C(=O)O)C
Isomeric Smiles
O=C(c1c(cc(cc1)OC(C)C)F)O
Calculated Properties
JChem
Acid pKa
3.6080842
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.50168365
LogD (pH = 7.4)
-0.95095897
Log P
2.3892424
Molar Refractivity
49.1612
Polarizability
18.60337
Polar Surface Area
46.53
Rotatable Bonds
3
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