Molecule

ID:116145

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃OS₂
Molecular Mass
265.35454
Exact Mass
265.03435399
Charge
0
InChI
InChI=1S/C11H11N3OS2/c15-10(8-2-1-5-16-8)14-11-13-7-3-4-12-6-9(7)17-11/h1-2,5,12H,3-4,6H2,(H,13,14,15)
InChIKey
PNILLVSOYOTTNP-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccs1)Nc1nc2c(s1)CNCC2
Isomeric Smiles
c1(nc2c(s1)CNCC2)NC(=O)c1sccc1
Calculated Properties
JChem
Acid pKa
8.561065
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.1715317
LogD (pH = 7.4)
1.500877
Log P
1.7430729
Molar Refractivity
68.927
Polarizability
25.70014
Polar Surface Area
54.02
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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