Molecule

ID:53458

General Information
Structure
Molecular Formula
C₂₆H₃₀N₂O₆
Molecular Mass
466.5262
Exact Mass
466.21038669
Charge
0
InChI
InChI=1S/C26H30N2O6/c1-26(2,3)34-25(32)28-13-12-16(23(29)30)14-22(28)27-24(31)33-15-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,16,21-22H,12-15H2,1-3H3,(H,27,31)(H,29,30)
InChIKey
IOLBCFZNMMGGCA-UHFFFAOYSA-N
Canonic Smiles
O=C(NC1CC(CCN1C(=O)OC(C)(C)C)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
N1(C(NC(=O)OCC2c3c(c4c2cccc4)cccc3)CC(C(=O)O)CC1)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.1296926
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.70221
LogD (pH = 7.4)
1.007607
Log P
4.0876465
Molar Refractivity
124.948
Polarizability
49.90869
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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