Molecule

ID:112490

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁IN₂S₂
Molecular Mass
492.43931
Exact Mass
492.01908868
Charge
0
InChI
InChI=1S/C21H21N2S2.HI/c1-4-15(13-20-22(2)16-9-5-7-11-18(16)24-20)14-21-23(3)17-10-6-8-12-19(17)25-21;/h5-14H,4H2,1-3H3;1H/q+1;/p-1
InChIKey
PXNGPTDWDCOFFI-UHFFFAOYSA-M
Canonic Smiles
CC/C(=C\c1sc2c([n+]1C)cccc2)/C=c/1\sc2c(n1C)cccc2.[I-]
Isomeric Smiles
[I-].CC/C(=C\c1[n+](C)c2c(s1)cccc2)/C=c/1\sc2c(cccc2)n1C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.964392
LogD (pH = 7.4)
1.964392
Log P
1.964392
Molar Refractivity
131.5038
Polarizability
43.24532
Polar Surface Area
7.12
Rotatable Bonds
3
Lipinski's Rule of Five
true
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