Molecule

ID:18176

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₃S
Molecular Mass
252.28958
Exact Mass
252.05686325
Charge
0
InChI
InChI=1S/C11H12N2O3S/c1-5-6(2)17-10-9(5)11(16)13(4-8(14)15)7(3)12-10/h4H2,1-3H3,(H,14,15)
InChIKey
VGPMSABUFXSOTD-UHFFFAOYSA-N
Canonic Smiles
Cc1nc2sc(c(c2c(=O)n1CC(=O)O)C)C
Isomeric Smiles
c12c(nc(n(c1=O)CC(=O)O)C)sc(c2C)C
Calculated Properties
JChem
Acid pKa
3.8004813
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.12913565
LogD (pH = 7.4)
-1.6851597
Log P
1.4783399
Molar Refractivity
64.7344
Polarizability
23.360775
Polar Surface Area
69.97
Rotatable Bonds
2
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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