Molecule

ID:112469

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₁₂Ti
Molecular Mass
348.00092
Exact Mass
347.95567001
Charge
0
InChI
InChI=1S/3C2H2O4.2H3N.Ti/c3*3-1(4)2(5)6;;;/h3*(H,3,4)(H,5,6);2*1H3;/q;;;;;+4/p-4
InChIKey
DDDMZPWEAOSVIF-UHFFFAOYSA-J
Canonic Smiles
[O-]C(=O)C(=O)[O-].[O-]C(=O)C(=O)[O-].[O-]C(=O)C(=O)[O-].[NH4+].[NH4+].[Ti+4]
Isomeric Smiles
[NH4+].[NH4+].[Ti+4].[O-]C(=O)C(=O)[O-].[O-]C(=O)C(=O)[O-].[O-]C(=O)C(=O)[O-]
Calculated Properties
JChem
Acid pKa
1.3639908
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-5.101814
LogD (pH = 7.4)
-6.8848467
Log P
-0.26375157
Molar Refractivity
36.1128
Polarizability
5.6277657
Polar Surface Area
80.26
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