Molecule

ID:28145

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₂S
Molecular Mass
234.2743
Exact Mass
234.04629857
Charge
0
InChI
InChI=1S/C11H10N2O2S/c14-10(15)5-6-16-11-8-3-1-2-4-9(8)12-7-13-11/h1-4,7H,5-6H2,(H,14,15)
InChIKey
WQTFNWOAHQIRIR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCSc1ncnc2c1cccc2
Isomeric Smiles
c12c(ncnc1cccc2)SCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.94495
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6761986
LogD (pH = 7.4)
-0.94187874
Log P
2.1399207
Molar Refractivity
62.7061
Polarizability
25.147272
Polar Surface Area
63.08
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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