Molecule

ID:4482

General Information
Structure
Loading...
Molecular Formula
C₂₈H₅₄N₈
Molecular Mass
502.78196
Exact Mass
502.44714377
Charge
0
InChI
InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2
InChIKey
YIQPUIGJQJDJOS-UHFFFAOYSA-N
Canonic Smiles
C1CNCCN(CCCNCCNC1)Cc1ccc(cc1)CN1CCNCCCNCCNCCC1
Isomeric Smiles
C1CNCCNCCCN(CCNC1)Cc1ccc(cc1)CN1CCCNCCNCCCNCC1
Calculated Properties
JChem
LogD (pH = 7.4)
-8.63
LogD (pH = 5.5)
-14.03
Log P
-0.43
Rotatable Bonds
4
H Donor
6
H Acceptors
8
Lipinski's Rule of Five
false
Acid pKa
10.23
Polar Surface Area
78.66
Polarizability
60.65
Molar Refractivity
155.01
LOG S
1.45
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...