Molecule

ID:19180

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₃S
Molecular Mass
226.2523
Exact Mass
226.04121319
Charge
0
InChI
InChI=1S/C9H10N2O3S/c1-4-6(8(13)14)15-9(10-4)11-7(12)5-2-3-5/h5H,2-3H2,1H3,(H,13,14)(H,10,11,12)
InChIKey
INLJLDHNDACXKO-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CC1)Nc1nc(c(s1)C(=O)O)C
Isomeric Smiles
c1(sc(nc1C)NC(=O)C1CC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0571318
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1550592
LogD (pH = 7.4)
-2.2123618
Log P
1.2551876
Molar Refractivity
54.6337
Polarizability
20.244102
Polar Surface Area
79.29
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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