Molecule

ID:38599

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₀N₂O₆
Molecular Mass
490.5476
Exact Mass
490.21038669
Charge
0
InChI
InChI=1S/C28H30N2O6/c1-16(25-23(31)12-28(2,3)13-24(25)32)29-14-22(26(33)34)30-27(35)36-15-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,21-22,29H,12-15H2,1-3H3,(H,30,35)(H,33,34)/t22-/m1/s1
InChIKey
IGNPBNCBFYUHTM-JOCHJYFZSA-N
Canonic Smiles
O=C(N[C@@H](C(=O)O)CNC(=C1C(=O)CC(CC1=O)(C)C)C)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
[C@@H](NC(=O)OCC1c2c(c3c1cccc3)cccc2)(CNC(=C1C(=O)CC(CC1=O)(C)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.59614
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
1.7542839
LogD (pH = 7.4)
0.3091308
Log P
3.6535954
Molar Refractivity
134.4306
Polarizability
52.727036
Polar Surface Area
121.8
Rotatable Bonds
8
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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