Molecule

ID:10979

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O₂S
Molecular Mass
222.2636
Exact Mass
222.04629857
Charge
0
InChI
InChI=1S/C10H10N2O2S/c13-9(14)5-6-11-10-12-7-3-1-2-4-8(7)15-10/h1-4H,5-6H2,(H,11,12)(H,13,14)
InChIKey
XIDIZOFBBGMQTL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCNc1nc2c(s1)cccc2
Isomeric Smiles
c1(nc2c(s1)cccc2)NCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.8023524
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1355526
LogD (pH = 7.4)
-0.63023114
Log P
1.7855033
Molar Refractivity
57.5798
Polarizability
22.794712
Polar Surface Area
62.22
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
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Molecule Details
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References
Bioactivity
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