Molecule

ID:60795

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₂S
Molecular Mass
210.2529
Exact Mass
210.04629857
Charge
0
InChI
InChI=1S/C9H10N2O2S/c1-5(2)11-8(12)7-6(3-4-14-7)10-9(11)13/h3-5H,1-2H3,(H,10,13)
InChIKey
DXNZVSJIUUXQGH-UHFFFAOYSA-N
Canonic Smiles
CC(n1c(=O)[nH]c2c(c1=O)scc2)C
Isomeric Smiles
n1(c(=O)c2c([nH]c1=O)ccs2)C(C)C
Calculated Properties
JChem
Acid pKa
10.928794
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3068864
LogD (pH = 7.4)
2.3067658
Log P
2.306888
Molar Refractivity
54.7301
Polarizability
19.762625
Polar Surface Area
49.41
Rotatable Bonds
1
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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