Molecule

ID:30097

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₃S
Molecular Mass
250.2737
Exact Mass
250.04121319
Charge
0
InChI
InChI=1S/C11H10N2O3S/c1-7-2-4-8(5-3-7)10-12-13-11(16-10)17-6-9(14)15/h2-5H,6H2,1H3,(H,14,15)
InChIKey
JVAYHHXHKYMQEI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nnc(o1)c1ccc(cc1)C
Isomeric Smiles
o1c(nnc1SCC(=O)O)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
4.0183473
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.48011822
LogD (pH = 7.4)
-1.1764586
Log P
1.9719937
Molar Refractivity
75.5908
Polarizability
24.798653
Polar Surface Area
76.22
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
No Data Available
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Molecule Details
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References
Bioactivity
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