Molecule

ID:28122

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₂S
Molecular Mass
234.2743
Exact Mass
234.04629857
Charge
0
InChI
InChI=1S/C11H10N2O2S/c1-7(11(14)15)16-10-8-4-2-3-5-9(8)12-6-13-10/h2-7H,1H3,(H,14,15)
InChIKey
UMMDOUOBKCUKSN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Sc1ncnc2c1cccc2)C
Isomeric Smiles
c1(c2c(ncn1)cccc2)SC(C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.745152
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6054478
LogD (pH = 7.4)
-0.91322875
Log P
2.2538059
Molar Refractivity
62.599
Polarizability
25.149675
Polar Surface Area
63.08
Rotatable Bonds
3
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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