Molecule

ID:64449

General Information
Structure
Molecular Formula
C₁₀H₁₀N₂O₂S
Molecular Mass
222.2636
Exact Mass
222.04629857
Charge
0
InChI
InChI=1S/C10H10N2O2S/c1-14-10(13)7-5-6-8(15-2)3-4-11-9(6)12-7/h3-5H,1-2H3,(H,11,12)
InChIKey
WZLRAIPOSYOHQG-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2c([nH]1)nccc2SC
Isomeric Smiles
c12c([nH]c(c1)C(=O)OC)nccc2SC
Calculated Properties
JChem
Acid pKa
10.0683155
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7430881
LogD (pH = 7.4)
1.7719918
Log P
1.7734927
Molar Refractivity
59.6019
Polarizability
23.298164
Polar Surface Area
54.98
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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