Molecule

ID:115316

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₄O₂S
Molecular Mass
288.32498
Exact Mass
288.06809664
Charge
0
InChI
InChI=1S/C13H12N4O2S/c18-12-10-11(9(15-16-12)8-4-3-7-19-8)20-13(14-10)17-5-1-2-6-17/h3-4,7H,1-2,5-6H2,(H,16,18)
InChIKey
IIAVCSMRIFAGKB-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]nc(c2c1nc(s2)N1CCCC1)c1ccco1
Isomeric Smiles
c12c(nc(s2)N2CCCC2)c(=O)[nH]nc1c1occc1
Calculated Properties
JChem
Acid pKa
10.328452
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1721544
LogD (pH = 7.4)
2.1717067
Log P
2.1721601
Molar Refractivity
74.6233
Polarizability
27.133858
Polar Surface Area
70.73
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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