Molecule

ID:38417

General Information
Structure
MolImage
Molecular Formula
C₃₈H₃₂N₂O₅
Molecular Mass
596.67108
Exact Mass
596.23112213
Charge
0
InChI
InChI=1S/C38H32N2O5/c41-35(40-38(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28)24-34(36(42)43)39-37(44)45-25-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33/h1-23,33-34H,24-25H2,(H,39,44)(H,40,41)(H,42,43)/t34-/m1/s1
InChIKey
KJYAFJQCGPUXJY-UUWRZZSWSA-N
Canonic Smiles
O=C(N[C@@H](C(=O)O)CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
N(C(=O)C[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(c1ccccc1)(c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.7839086
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
5.2594547
LogD (pH = 7.4)
3.7074907
Log P
6.977194
Molar Refractivity
172.3816
Polarizability
67.686104
Polar Surface Area
104.73
Rotatable Bonds
11
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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