Molecule

ID:12960

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₂O₂S
Molecular Mass
244.26912
Exact Mass
244.03064851
Charge
0
InChI
InChI=1S/C12H8N2O2S/c15-7-8-5-6-11(16-8)17-12-13-9-3-1-2-4-10(9)14-12/h1-7H,(H,13,14)
InChIKey
CATAEVIKQDVMNF-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(o1)Sc1nc2c([nH]1)cccc2
Isomeric Smiles
c1(nc2c([nH]1)cccc2)Sc1oc(cc1)C=O
Calculated Properties
JChem
Acid pKa
9.801619
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.987878
LogD (pH = 7.4)
2.992951
Log P
2.9945436
Molar Refractivity
65.3541
Polarizability
26.069597
Polar Surface Area
58.89
Rotatable Bonds
3
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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