Molecule

ID:38238

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃O₄S
Molecular Mass
279.27186
Exact Mass
279.03137678
Charge
0
InChI
InChI=1S/C11H9N3O4S/c15-8(13-11-12-3-5-19-11)6-14-4-1-2-7(9(14)16)10(17)18/h1-5H,6H2,(H,17,18)(H,12,13,15)
InChIKey
KKXUFRZWLLQGSH-UHFFFAOYSA-N
Canonic Smiles
O=C(Cn1cccc(c1=O)C(=O)O)Nc1nccs1
Isomeric Smiles
c1(c(=O)n(CC(=O)Nc2nccs2)ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0627556
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.3229482
LogD (pH = 7.4)
-3.3839557
Log P
0.08310904
Molar Refractivity
68.0599
Polarizability
24.775972
Polar Surface Area
99.6
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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