Molecule

ID:93395

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₆F₂Ti
Molecular Mass
328.2628464
Exact Mass
328.14820357
Charge
0
InChI
InChI=1S/2C9H13.2FH.Ti/c2*1-2-3-6-9-7-4-5-8-9;;;/h2*4-5,7-8H,2-3,6H2,1H3;2*1H;/q;;;;+2/p-2
InChIKey
GVEFPSZLHPQIHW-UHFFFAOYSA-L
Canonic Smiles
CCCCC1=CC(C=C1)[Ti](C1C=CC(=C1)CCCC)(F)F
Isomeric Smiles
[Ti](C1C=C(CCCC)C=C1)(C1C=CC(=C1)CCCC)(F)F
Calculated Properties
JChem
Acid pKa
12.059915
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
4.9966
LogD (pH = 7.4)
4.9965987
Log P
4.9966
Molar Refractivity
87.4088
Polarizability
34.28939
Polar Surface Area
0.0
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