Molecule

ID:70105

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₇NO₆
Molecular Mass
425.47428
Exact Mass
425.18383759
Charge
0
InChI
InChI=1S/C24H27NO6/c1-24(2,3)31-22(28)20(12-13-21(26)27)25-23(29)30-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H,25,29)(H,26,27)/t20-/m0/s1
InChIKey
GOPWHXPXSPIIQZ-FQEVSTJZSA-N
Canonic Smiles
OC(=O)CC[C@@H](C(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C(=O)(CC[C@@H](C(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2c2ccccc12)O
Calculated Properties
JChem
Acid pKa
4.135858
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.512453
LogD (pH = 7.4)
0.8159633
Log P
3.89202
Molar Refractivity
113.9422
Polarizability
45.81322
Polar Surface Area
101.93
Rotatable Bonds
10
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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