Molecule

ID:39240

General Information
Structure
Molecular Formula
C₂₇H₂₄N₂O₅
Molecular Mass
456.48986
Exact Mass
456.16852188
Charge
0
InChI
InChI=1S/C27H24N2O5/c1-33-24-12-6-11-22-25(24)16(14-28-22)13-23(26(30)31)29-27(32)34-15-21-19-9-4-2-7-17(19)18-8-3-5-10-20(18)21/h2-12,14,21,23,28H,13,15H2,1H3,(H,29,32)(H,30,31)/t23-/m0/s1
InChIKey
MRSDXBIBJWXMPH-QHCPKHFHSA-N
Canonic Smiles
COc1cccc2c1c(c[nH]2)C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1ccc2c(c1OC)c(c[nH]2)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.8026292
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.9430778
LogD (pH = 7.4)
1.3815609
Log P
4.642734
Molar Refractivity
126.7458
Polarizability
51.32306
Polar Surface Area
100.65
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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