Molecule

ID:131539

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₀N₄O₆
Molecular Mass
518.561
Exact Mass
518.2165347
Charge
0
InChI
InChI=1S/C28H30N4O6/c33-24(11-6-12-27(36)37)29-17-25(34)30-18-26(35)32-23(15-19-7-2-1-3-8-19)28(38)31-22-14-13-20-9-4-5-10-21(20)16-22/h1-5,7-10,13-14,16,23H,6,11-12,15,17-18H2,(H,29,33)(H,30,34)(H,31,38)(H,32,35)(H,36,37)
InChIKey
SCRMMJVITKQLCL-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(=O)Nc1ccc2c(c1)cccc2)Cc1ccccc1)CNC(=O)CNC(=O)CCCC(=O)O
Isomeric Smiles
c1ccc(cc1)CC(C(=O)Nc1ccc2ccccc2c1)NC(=O)CNC(=O)CNC(=O)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.0780807
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-0.05557393
LogD (pH = 7.4)
-1.7334921
Log P
1.3791052
Molar Refractivity
140.3889
Polarizability
54.86677
Polar Surface Area
153.7
Rotatable Bonds
13
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