Molecule

ID:131851

General Information
Structure
MolImage
Molecular Formula
C₃₉H₃₄N₂O₅
Molecular Mass
610.69766
Exact Mass
610.2467722
Charge
0
InChI
InChI=1S/C39H34N2O5/c42-36(41-39(27-14-4-1-5-15-27,28-16-6-2-7-17-28)29-18-8-3-9-19-29)25-24-35(37(43)44)40-38(45)46-26-34-32-22-12-10-20-30(32)31-21-11-13-23-33(31)34/h1-23,34-35H,24-26H2,(H,40,45)(H,41,42)(H,43,44)/t35-/m0/s1
InChIKey
WDGICUODAOGOMO-DHUJRADRSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1ccc(cc1)C(c1ccccc1)(c1ccccc1)NC(=O)CC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Calculated Properties
JChem
Acid pKa
3.672639
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
5.4406104
LogD (pH = 7.4)
3.949557
Log P
7.265855
Molar Refractivity
177.1366
Polarizability
69.5311
Polar Surface Area
104.73
Rotatable Bonds
12
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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