Molecule
ID:124032
General Information
Molecular Formula
C₁₀H₈N₂O₄S
Molecular Mass
252.24652
Exact Mass
252.02047775
Charge
0
InChI
InChI=1S/C10H8N2O4S/c13-7(14)5-6-8(9(15)16)17-10(11-6)12-3-1-2-4-12/h1-4H,5H2,(H,13,14)(H,15,16)
InChIKey
BVBUKKBXKYPXGO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1nc(sc1C(=O)O)n1cccc1
Isomeric Smiles
c1(c(nc(s1)n1cccc1)CC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.176801
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.8480206
LogD (pH = 7.4)
-4.9199114
Log P
1.5207
Molar Refractivity
68.468
Polarizability
22.182814
Polar Surface Area
92.42
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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