Molecule

ID:108597

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₃IN₂S₂
Molecular Mass
518.47659
Exact Mass
518.03473875
Charge
0
InChI
InChI=1S/C23H23N2S2.HI/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKey
MNQDKWZEUULFPX-UHFFFAOYSA-M
Canonic Smiles
CC[n+]1c(/C=C/C=C/C=c\2/sc3c(n2CC)cccc3)sc2c1cccc2.[I-]
Isomeric Smiles
[I-].CCn1/c(=C\C=C\C=C\c2[n+](CC)c3c(s2)cccc3)/sc2c1cccc2
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.5172937
LogD (pH = 7.4)
2.5172937
Log P
2.5172937
Molar Refractivity
142.4366
Polarizability
46.705452
Polar Surface Area
7.12
Rotatable Bonds
5
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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