Molecule
ID:82171
General Information
Molecular Formula
C₂₈H₂₆ClNO₈
Molecular Mass
539.96094
Exact Mass
539.13469448
Charge
0
InChI
InChI=1S/C28H26ClNO8/c29-16-22(18-30-17-19-10-4-1-5-11-19)36-28(35)24(38-27(34)21-14-8-3-9-15-21)23(25(31)32)37-26(33)20-12-6-2-7-13-20/h1-15,22-24,30H,16-18H2,(H,31,32)
InChIKey
ZUAJUCVCIVWSBY-UHFFFAOYSA-N
Canonic Smiles
ClCC(OC(=O)C(C(C(=O)O)OC(=O)c1ccccc1)OC(=O)c1ccccc1)CNCc1ccccc1
Isomeric Smiles
O(C(C(OC(=O)c1ccccc1)C(=O)O)C(=O)OC(CNCc1ccccc1)CCl)C(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.199427
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
2.919057
LogD (pH = 7.4)
2.8819842
Log P
2.9191582
Molar Refractivity
136.977
Polarizability
54.098927
Polar Surface Area
128.23
Rotatable Bonds
16
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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