Molecule

ID:10845

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₄O₃S
Molecular Mass
278.2871
Exact Mass
278.0473612
Charge
0
InChI
InChI=1S/C11H10N4O3S/c16-9(5-19-11-12-6-13-15-11)14-8-4-2-1-3-7(8)10(17)18/h1-4,6H,5H2,(H,14,16)(H,17,18)(H,12,13,15)
InChIKey
HMZHYQOQOKDUHC-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccc1C(=O)O)CSc1ncn[nH]1
Isomeric Smiles
n1c([nH]nc1)SCC(=O)Nc1c(C(=O)O)cccc1
Calculated Properties
JChem
Acid pKa
3.5595005
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.12924507
LogD (pH = 7.4)
-1.8559176
Log P
1.8119116
Molar Refractivity
72.9174
Polarizability
26.232946
Polar Surface Area
107.97
Rotatable Bonds
5
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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