Molecule

ID:38719

General Information
Structure
MolImage
Molecular Formula
C₃₆H₃₄N₂O₆
Molecular Mass
590.66496
Exact Mass
590.24168682
Charge
0
InChI
InChI=1S/C36H34N2O6/c1-36(33(39)40,38-35(42)44-22-32-29-17-8-4-13-25(29)26-14-5-9-18-30(26)32)19-10-20-37-34(41)43-21-31-27-15-6-2-11-23(27)24-12-3-7-16-28(24)31/h2-9,11-18,31-32H,10,19-22H2,1H3,(H,37,41)(H,38,42)(H,39,40)
InChIKey
IJXXFRBTKXBKEG-UHFFFAOYSA-N
Canonic Smiles
O=C(OCC1c2ccccc2c2c1cccc2)NCCCC(C(=O)O)(NC(=O)OCC1c2ccccc2c2c1cccc2)C
Isomeric Smiles
C(C(C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)CCNC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.6510906
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
4.6795945
LogD (pH = 7.4)
3.201121
Log P
6.525642
Molar Refractivity
166.0814
Polarizability
66.76755
Polar Surface Area
113.96
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
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Molecule Details
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References
Bioactivity
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