Molecule
ID:60029
General Information
Molecular Formula
C₁₂H₈N₂O₂S
Molecular Mass
244.26912
Exact Mass
244.03064851
Charge
0
InChI
InChI=1S/C12H8N2O2S/c15-11(16)8-3-4-9-10(7-8)17-12(13-9)14-5-1-2-6-14/h1-7H,(H,15,16)
InChIKey
DPZMSPMBTFFIAN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)sc(n2)n1cccc1
Isomeric Smiles
c1(nc2c(s1)cc(C(=O)O)cc2)n1cccc1
Calculated Properties
JChem
Acid pKa
3.8662715
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1706715
LogD (pH = 7.4)
-0.48872033
Log P
2.813
Molar Refractivity
73.6106
Polarizability
25.268639
Polar Surface Area
55.12
Rotatable Bonds
2
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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