Molecule

ID:28129

General Information
Structure
Molecular Formula
C₁₁H₁₀N₂O₄S
Molecular Mass
266.2731
Exact Mass
266.03612781
Charge
0
InChI
InChI=1S/C11H10N2O4S/c14-9(15)5-13-8-4-2-1-3-7(8)12-11(13)18-6-10(16)17/h1-4H,5-6H2,(H,14,15)(H,16,17)
InChIKey
LRJSCTOOLKMNHD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nc2c(n1CC(=O)O)cccc2
Isomeric Smiles
c1(n(c2c(n1)cccc2)CC(=O)O)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.222817
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.030057
LogD (pH = 7.4)
-5.0862374
Log P
0.4185251
Molar Refractivity
64.4142
Polarizability
26.14664
Polar Surface Area
92.42
Rotatable Bonds
5
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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