Molecule

ID:11630

General Information
Structure
Molecular Formula
C₁₀H₁₀N₂O₂S
Molecular Mass
222.2636
Exact Mass
222.04629857
Charge
0
InChI
InChI=1S/C10H10N2O2S/c1-12-8-5-3-2-4-7(8)11-10(12)15-6-9(13)14/h2-5H,6H2,1H3,(H,13,14)
InChIKey
MCMIGLPXWPOCTD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nc2c(n1C)cccc2
Isomeric Smiles
c1(nc2c(n1C)cccc2)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.6957312
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.48491338
LogD (pH = 7.4)
-1.1666738
Log P
1.360052
Molar Refractivity
58.3296
Polarizability
23.663927
Polar Surface Area
55.12
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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