Molecule

ID:30324

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₃S
Molecular Mass
252.28958
Exact Mass
252.05686325
Charge
0
InChI
InChI=1S/C11H12N2O3S/c1-6-7(2)17-10-9(6)11(16)13(5-12-10)4-3-8(14)15/h5H,3-4H2,1-2H3,(H,14,15)
InChIKey
KQLWZQHFEVJYSV-UHFFFAOYSA-N
Canonic Smiles
Cc1c(C)sc2c1c(=O)n(CCC(=O)O)cn2
Isomeric Smiles
c12c(ncn(c1=O)CCC(=O)O)sc(c2C)C
Calculated Properties
JChem
Acid pKa
4.2298207
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.46556094
LogD (pH = 7.4)
-1.2529036
Log P
1.6076013
Molar Refractivity
64.9433
Polarizability
23.360743
Polar Surface Area
69.97
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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