Molecule

ID:12740

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₃S
Molecular Mass
276.31098
Exact Mass
276.05686325
Charge
0
InChI
InChI=1S/C13H12N2O3S/c1-2-7-15-11(16)8-19-13(15)14-10-5-3-9(4-6-10)12(17)18/h2-6H,1,7-8H2,(H,17,18)/b14-13+
InChIKey
CFQNVNIGKFVADR-BUHFOSPRSA-N
Canonic Smiles
C=CCN1C(=O)CS/C/1=N/c1ccc(cc1)C(=O)O
Isomeric Smiles
C(=O)(c1ccc(cc1)/N=C\1/SCC(=O)N1CC=C)O
Calculated Properties
JChem
Acid pKa
4.196465
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.9478683
LogD (pH = 7.4)
-0.72420174
Log P
2.030943
Molar Refractivity
75.6008
Polarizability
27.768074
Polar Surface Area
69.97
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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