Molecule

ID:104414

General Information
Structure
MolImage
Molecular Formula
C₃₀H₃₂N₂O₈
Molecular Mass
548.58368
Exact Mass
548.21586599
Charge
0
InChI
InChI=1S/C20H18O8.C10H14N2/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;1-12-7-3-5-10(12)9-4-2-6-11-8-9/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);2,4,6,8,10H,3,5,7H2,1H3
InChIKey
GEGPCGHEPLKDLY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(C(C(=O)O)OC(=O)c1ccc(cc1)C)OC(=O)c1ccc(cc1)C.CN1CCCC1c1cccnc1
Isomeric Smiles
CN1CCCC1c1cccnc1.Cc1ccc(cc1)C(=O)OC(C(OC(=O)c1ccc(C)cc1)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8210018
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.7829022
LogD (pH = 7.4)
-1.8656341
Log P
4.1886425
Molar Refractivity
95.9398
Polarizability
37.12853
Polar Surface Area
127.2
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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