Molecule

ID:115832

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₄O₂S
Molecular Mass
250.277
Exact Mass
250.05244658
Charge
0
InChI
InChI=1S/C10H10N4O2S/c1-6-2-3-11-9(12-6)14-10-13-7(5-17-10)4-8(15)16/h2-3,5H,4H2,1H3,(H,15,16)(H,11,12,13,14)
InChIKey
YZWNOWBKRDWYLW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1csc(n1)Nc1nccc(n1)C
Isomeric Smiles
c1(nc(CC(=O)O)cs1)Nc1nc(ccn1)C
Calculated Properties
JChem
Acid pKa
3.7198749
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.42524755
LogD (pH = 7.4)
-2.5443876
Log P
1.1654879
Molar Refractivity
61.3633
Polarizability
23.133411
Polar Surface Area
88.0
Rotatable Bonds
4
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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