Molecule

ID:135420

General Information
Structure
MolImage
Molecular Formula
C₃₆H₃₅ClO₄Ti
Molecular Mass
614.9807
Exact Mass
614.17033358
Charge
0
InChI
InChI=1S/C31H30O4.C5H5.ClH.Ti/c1-29(2)34-27(30(32,23-15-7-3-8-16-23)24-17-9-4-10-18-24)28(35-29)31(33,25-19-11-5-12-20-25)26-21-13-6-14-22-26;1-2-4-5-3-1;;/h3-22,27-28,32-33H,1-2H3;1-5H;1H;/q;-1;;+2/p-1/t27-,28-;;;/m0.../s1
InChIKey
OQWVQKWVCAIVPK-HVVJQNAGSA-M
Canonic Smiles
[CH-]1C=CC=C1.CC1(C)O[C@@H]([C@H](O1)C(c1ccccc1)(c1ccccc1)O)C(c1ccccc1)(c1ccccc1)O.Cl[Ti+]
Isomeric Smiles
CC1(O[C@@H]([C@H](O1)C(c1ccccc1)(c1ccccc1)O)C(c1ccccc1)(c1ccccc1)O)C.C1=C[CH-]C=C1.Cl[Ti+]
Calculated Properties
JChem
Acid pKa
12.106078
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
5.8206005
LogD (pH = 7.4)
5.820592
Log P
5.8206005
Molar Refractivity
136.6576
Polarizability
53.904915
Polar Surface Area
58.92
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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