Molecule

ID:104802

General Information
Structure
MolImage
Molecular Formula
C₃₄H₄₄N₈O₁₄
Molecular Mass
788.75836
Exact Mass
788.29769813
Charge
0
InChI
InChI=1S/C34H44N8O14/c35-10-4-3-7-20(30(52)37-19-9-8-17-5-1-2-6-18(17)11-19)39-32(54)22(13-27(46)47)41-34(56)24(15-29(50)51)42-33(55)23(14-28(48)49)40-31(53)21(12-26(44)45)38-25(43)16-36/h1-2,5-6,8-9,11,20-24H,3-4,7,10,12-16,35-36H2,(H,37,52)(H,38,43)(H,39,54)(H,40,53)(H,41,56)(H,42,55)(H,44,45)(H,46,47)(H,48,49)(H,50,51)
InChIKey
QLLWULMEPVZWTP-UHFFFAOYSA-N
Canonic Smiles
NCCCCC(C(=O)Nc1ccc2c(c1)cccc2)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CN)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
Isomeric Smiles
NCCCCC(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CN)C(=O)Nc1ccc2ccccc2c1
Calculated Properties
JChem
Acid pKa
2.788209
H Acceptors
16
H Donor
12
LogD (pH = 5.5)
-11.924954
LogD (pH = 7.4)
-15.26383
Log P
-9.117521
Molar Refractivity
188.6717
Polarizability
74.75502
Polar Surface Area
375.84
Rotatable Bonds
24
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation