Molecule

ID:79854

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₈N₂O₆
Molecular Mass
452.49962
Exact Mass
452.19473663
Charge
0
InChI
InChI=1S/C25H28N2O6/c1-25(2,3)33-23(30)26-15-12-21(22(28)29)27(13-15)24(31)32-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,15,20-21H,12-14H2,1-3H3,(H,26,30)(H,28,29)/t15-,21+/m1/s1
InChIKey
FJEXPICLVWOJSE-VFNWGFHPSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@H]1CN([C@@H](C1)C(=O)O)C(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
N1(C(=O)OCC2c3c(cccc3)c3c2cccc3)C[C@@H](C[C@H]1C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.774803
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.8289657
LogD (pH = 7.4)
0.28172767
Log P
3.5555007
Molar Refractivity
120.1146
Polarizability
48.07006
Polar Surface Area
105.17
Rotatable Bonds
7
Lipinski's Rule of Five
true
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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