Molecule

ID:73652

General Information
Structure
Molecular Formula
C₁₂H₈N₂O₂S
Molecular Mass
244.26912
Exact Mass
244.03064851
Charge
0
InChI
InChI=1S/C12H8N2O2S/c15-12(16)7-3-4-8-9(6-7)14-11(13-8)10-2-1-5-17-10/h1-6H,(H,13,14)(H,15,16)
InChIKey
HNBAEALJFFNPFK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)nc([nH]2)c1cccs1
Isomeric Smiles
n1c(c2cccs2)[nH]c2ccc(cc12)C(=O)O
Calculated Properties
JChem
Acid pKa
4.0278826
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0124568
LogD (pH = 7.4)
-0.5428451
Log P
2.181516
Molar Refractivity
74.2162
Polarizability
25.903193
Polar Surface Area
65.98
Rotatable Bonds
2
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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