Molecule

ID:132495

General Information
Structure
MolImage
Molecular Formula
C₅₃H₈₅ClN₂O₆
Molecular Mass
881.7048
Exact Mass
880.60961613
Charge
0
InChI
InChI=1S/C53H85N2O2.ClHO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-46-54-48-40-33-35-42-50(48)56-52(54)44-39-45-53-55(49-41-34-36-43-51(49)57-53)47-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2-1(3,4)5/h33-36,39-45H,3-32,37-38,46-47H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKey
GFZPJHFJZGRWMQ-UHFFFAOYSA-M
Canonic Smiles
[O-][Cl](=O)(=O)=O.CCCCCCCCCCCCCCCCCC[n+]1c(/C=C/C=c\2/oc3c(n2CCCCCCCCCCCCCCCCCC)cccc3)oc2c1cccc2
Isomeric Smiles
CCCCCCCCCCCCCCCCCC[n+]1c2ccccc2oc1/C=C/C=c/1\n(c2ccccc2o1)CCCCCCCCCCCCCCCCCC.[O-][Cl](=O)(=O)=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
15.104022
LogD (pH = 7.4)
15.104022
Log P
15.104022
Molar Refractivity
268.3471
Polarizability
98.141136
Polar Surface Area
29.49
Rotatable Bonds
36
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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