Molecule

ID:115312

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₄O₂S₂
Molecular Mass
320.38998
Exact Mass
320.04016764
Charge
0
InChI
InChI=1S/C13H12N4O2S2/c18-12-10-11(9(15-16-12)8-2-1-7-20-8)21-13(14-10)17-3-5-19-6-4-17/h1-2,7H,3-6H2,(H,16,18)
InChIKey
GBUDXKKPNFICCI-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]nc(c2c1nc(s2)N1CCOCC1)c1cccs1
Isomeric Smiles
c12c(nc(s2)N2CCOCC2)c(=O)[nH]nc1c1sccc1
Calculated Properties
JChem
Acid pKa
10.35926
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.4004917
LogD (pH = 7.4)
2.4000745
Log P
2.400497
Molar Refractivity
80.6558
Polarizability
29.658438
Polar Surface Area
66.82
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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