Molecule

ID:110409

General Information
Structure
MolImage
Molecular Formula
C₃₂H₆₈O₄Ti
Molecular Mass
564.74692
Exact Mass
564.45970696
Charge
0
InChI
InChI=1S/4C8H17O.Ti/c4*1-3-5-6-8(4-2)7-9;/h4*8H,3-7H2,1-2H3;/q4*-1;+4
InChIKey
KTXWGMUMDPYXNN-UHFFFAOYSA-N
Canonic Smiles
CCCCC(CC)C[O-].CCCCC(CC)C[O-].CCCCC(CC)C[O-].CCCCC(CC)C[O-].[Ti+4]
Isomeric Smiles
[Ti+4].CCCCC(CC)C[O-].CCCCC(CC)C[O-].CCCCC(CC)C[O-].CCCCC(CC)C[O-]
Calculated Properties
JChem
Acid pKa
17.698263
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.5040007
LogD (pH = 7.4)
2.5040007
Log P
2.5040007
Molar Refractivity
50.9598
Polarizability
15.798378
Polar Surface Area
23.06
Rotatable Bonds
20
Lipinski's Rule of Five
false
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
References
Bioactivity
Navigation