Molecule

ID:73081

General Information
Structure
MolImage
Molecular Formula
C₃₂H₃₆ClNO₈
Molecular Mass
598.08314
Exact Mass
597.2129448
Charge
0
InChI
InChI=1S/C26H28ClNO.C6H8O7/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-16H,17-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;
InChIKey
IWEQQRMGNVVKQW-OQKDUQJOSA-N
Canonic Smiles
OC(=O)CC(C(=O)O)(CC(=O)O)O.ClCC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1
Isomeric Smiles
c1c(ccc(c1)/C(=C(\c1ccccc1)/CCCl)/c1ccccc1)OCCN(C)C.OC(=O)CC(CC(=O)O)(C(=O)O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2030618
LogD (pH = 7.4)
4.8896103
Log P
6.269135
Molar Refractivity
133.4105
Polarizability
48.227203
Polar Surface Area
12.47
Rotatable Bonds
14
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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