Molecule

ID:116146

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃OS₂
Molecular Mass
265.35454
Exact Mass
265.03435399
Charge
0
InChI
InChI=1S/C11H11N3OS2/c15-10(7-2-4-16-6-7)14-11-13-8-1-3-12-5-9(8)17-11/h2,4,6,12H,1,3,5H2,(H,13,14,15)
InChIKey
CBCZNOWRGCVANB-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cscc1)Nc1nc2c(s1)CNCC2
Isomeric Smiles
c1(nc2c(s1)CNCC2)NC(=O)c1cscc1
Calculated Properties
JChem
Acid pKa
9.0569935
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.30759728
LogD (pH = 7.4)
1.3924346
Log P
1.697231
Molar Refractivity
69.1429
Polarizability
25.696178
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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