Molecule

ID:136939

General Information
Structure
MolImage
Molecular Formula
C₃₀H₃₆N₂O₈
Molecular Mass
552.61544
Exact Mass
552.24716612
Charge
0
InChI
InChI=1S/C30H36N2O8/c1-9-37-27(33)23-17(5)31(18(6)24(23)28(34)38-10-2)21-13-15-22(16-14-21)32-19(7)25(29(35)39-11-3)26(20(32)8)30(36)40-12-4/h13-16H,9-12H2,1-8H3
InChIKey
QHZVCUYLHZZXQD-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(C(=O)OCC)c(n(c1C)c1ccc(cc1)n1c(C)c(c(c1C)C(=O)OCC)C(=O)OCC)C
Isomeric Smiles
CCOC(=O)c1c(n(c(c1C(=O)OCC)C)c1ccc(cc1)n1c(c(c(c1C)C(=O)OCC)C(=O)OCC)C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
5.0954
LogD (pH = 7.4)
5.0954
Log P
5.0954
Molar Refractivity
173.2572
Polarizability
58.42629
Polar Surface Area
115.06
Rotatable Bonds
14
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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