Molecule

ID:38808

General Information
Structure
MolImage
Molecular Formula
C₃₇H₂₈N₂O₆
Molecular Mass
596.62802
Exact Mass
596.19473663
Charge
0
InChI
InChI=1S/C37H28N2O6/c40-35(41)22-17-23(38-36(42)44-20-33-29-13-5-1-9-25(29)26-10-2-6-14-30(26)33)19-24(18-22)39-37(43)45-21-34-31-15-7-3-11-27(31)28-12-4-8-16-32(28)34/h1-19,33-34H,20-21H2,(H,38,42)(H,39,43)(H,40,41)
InChIKey
VXSIWQPSWBKDFB-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(NC(=O)OCC2c3ccccc3c3c2cccc3)cc(c1)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1c(cc(cc1NC(=O)OCC1c2c(c3c1cccc3)cccc2)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.749456
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
5.965589
LogD (pH = 7.4)
4.431743
Log P
7.7166133
Molar Refractivity
172.3122
Polarizability
67.10228
Polar Surface Area
113.96
Rotatable Bonds
9
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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