Molecule

ID:115314

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₄O₃S
Molecular Mass
304.32438
Exact Mass
304.06301126
Charge
0
InChI
InChI=1S/C13H12N4O3S/c18-12-10-11(9(15-16-12)8-2-1-5-20-8)21-13(14-10)17-3-6-19-7-4-17/h1-2,5H,3-4,6-7H2,(H,16,18)
InChIKey
YQZVXNWQLPJROK-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]nc(c2c1nc(s2)N1CCOCC1)c1ccco1
Isomeric Smiles
c12c(nc(s2)N2CCOCC2)c(=O)[nH]nc1c1occc1
Calculated Properties
JChem
Acid pKa
10.324039
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.5478565
LogD (pH = 7.4)
1.5474042
Log P
1.5478622
Molar Refractivity
76.1568
Polarizability
27.885664
Polar Surface Area
79.96
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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