Molecule

ID:41616

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇N₃OS₂
Molecular Mass
261.32278
Exact Mass
261.00305386
Charge
0
InChI
InChI=1S/C11H7N3OS2/c16-11-14-13-9(15-11)8-6-17-10(12-8)7-4-2-1-3-5-7/h1-6H,(H,14,16)
InChIKey
ZBDHKQLMPKJZQB-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(o1)c1csc(n1)c1ccccc1
Isomeric Smiles
c1(c2nc(sc2)c2ccccc2)oc(nn1)S
Calculated Properties
JChem
Acid pKa
7.032644
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8142445
LogD (pH = 7.4)
2.3402393
Log P
2.8263264
Molar Refractivity
89.5063
Polarizability
26.881773
Polar Surface Area
51.81
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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