Molecule
ID:30365
General Information
Molecular Formula
C₁₁H₆N₂O₃S
Molecular Mass
246.24194
Exact Mass
246.00991306
Charge
0
InChI
InChI=1S/C11H6N2O3S/c14-9-6(10(15)16)5-12-11-13(9)7-3-1-2-4-8(7)17-11/h1-5H,(H,15,16)
InChIKey
PIINGSXUWUVNKU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc2n(c1=O)c1ccccc1s2
Isomeric Smiles
n12c(ncc(c1=O)C(=O)O)sc1c2cccc1
Calculated Properties
JChem
Acid pKa
3.2245662
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.51583314
LogD (pH = 7.4)
-1.7026681
Log P
1.738352
Molar Refractivity
61.8848
Polarizability
23.396738
Polar Surface Area
69.97
Rotatable Bonds
1
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
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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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