Molecule

ID:31488

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄O₂S
Molecular Mass
264.30358
Exact Mass
264.06809664
Charge
0
InChI
InChI=1S/C11H12N4O2S/c1-15-10(8-2-5-12-6-3-8)13-14-11(15)18-7-4-9(16)17/h2-3,5-6H,4,7H2,1H3,(H,16,17)
InChIKey
IEPTYDFAOLPKKJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCSc1nnc(n1C)c1ccncc1
Isomeric Smiles
n1(c(nnc1SCCC(=O)O)c1ccncc1)C
Calculated Properties
JChem
Acid pKa
3.5077107
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.8671391
LogD (pH = 7.4)
-2.4162524
Log P
0.23657352
Molar Refractivity
80.1358
Polarizability
26.536282
Polar Surface Area
80.9
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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