Molecule

ID:64446

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O₂S
Molecular Mass
222.2636
Exact Mass
222.04629857
Charge
0
InChI
InChI=1S/C10H10N2O2S/c1-14-10(13)8-5-6-7(12-8)3-4-11-9(6)15-2/h3-5,12H,1-2H3
InChIKey
DHWYJHGICRZSGO-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2c([nH]1)ccnc2SC
Isomeric Smiles
c12cc([nH]c1ccnc2SC)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.009453
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1696519
LogD (pH = 7.4)
1.9539002
Log P
2.000488
Molar Refractivity
59.9628
Polarizability
23.975178
Polar Surface Area
54.98
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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