Molecule

ID:90348

General Information
Structure
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Molecular Formula
C₂₃H₃₂N₂O₄
Molecular Mass
400.51118
Exact Mass
400.23620751
Charge
0
InChI
InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3
InChIKey
MGOHCFMYLBAPRN-UHFFFAOYSA-N
Canonic Smiles
CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC
Isomeric Smiles
n12c(c(c3c(cc(cc3CC)C)CC)c(=O)n1CCOCC2)OC(=O)C(C)(C)C
Calculated Properties
JChem
LogD (pH = 7.4)
5.08
LogD (pH = 5.5)
5.08
Log P
5.08
Rotatable Bonds
5
H Donor
0
H Acceptors
4
Lipinski's Rule of Five
false
Acid pKa
-1.82
Polar Surface Area
59.08
Polarizability
44.84
Molar Refractivity
122.80
LOG S
-6.54
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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