Molecule

ID:7269

General Information
Structure
Molecular Formula
C₉H₅F₁₅O
Molecular Mass
414.111448
Exact Mass
414.01008808
Charge
0
InChI
InChI=1S/C9H5F15O/c10-3(11,1-2-25)5(13,14)7(17,18)6(15,16)4(12,8(19,20)21)9(22,23)24/h25H,1-2H2
InChIKey
WVZPXINSJOBSTI-UHFFFAOYSA-N
Canonic Smiles
OCCC(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
C(C(C(C(C(CCO)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)(C(F)(F)F)F
Calculated Properties
JChem
Acid pKa
15.763865
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.649015
LogD (pH = 7.4)
4.649015
Log P
4.649015
Molar Refractivity
46.4453
Polarizability
18.072762
Polar Surface Area
20.23
Rotatable Bonds
8
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