Molecule

ID:38

General Information
Structure
Loading...
Molecular Formula
C₁₂H₁₇N₄OS+
Molecular Mass
265.35458
Exact Mass
265.11230718
Charge
1
InChI
InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1
InChIKey
JZRWCGZRTZMZEH-UHFFFAOYSA-N
Canonic Smiles
OCCc1sc[n+](c1C)Cc1cnc(nc1N)C
Isomeric Smiles
s1c(c([n+](Cc2c(nc(nc2)C)N)c1)C)CCO
Calculated Properties
JChem
LogD (pH = 7.4)
-3.10
LogD (pH = 5.5)
-3.41
Log P
-3.10
Rotatable Bonds
4
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
5.54
Polar Surface Area
75.91
Polarizability
28.11
Molar Refractivity
73.40
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
Loading...
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...