Molecule

ID:39247

General Information
Structure
Molecular Formula
C₃₃H₂₈N₂O₅
Molecular Mass
532.58582
Exact Mass
532.19982201
Charge
0
InChI
InChI=1S/C33H28N2O5/c36-32(37)29(17-22-18-34-31-23(22)15-8-16-30(31)39-19-21-9-2-1-3-10-21)35-33(38)40-20-28-26-13-6-4-11-24(26)25-12-5-7-14-27(25)28/h1-16,18,28-29,34H,17,19-20H2,(H,35,38)(H,36,37)
InChIKey
TVXUXQYKTBDHQK-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2OCc1ccccc1)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1cc(c2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
3.7585444
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
4.6249647
LogD (pH = 7.4)
3.0862763
Log P
6.3672075
Molar Refractivity
151.3584
Polarizability
60.94093
Polar Surface Area
100.65
Rotatable Bonds
10
Lipinski's Rule of Five
false
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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