Molecule

ID:63972

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₂O₂S
Molecular Mass
244.26912
Exact Mass
244.03064851
Charge
0
InChI
InChI=1S/C12H8N2O2S/c1-13-12-14-8-9(15)6-4-2-3-5-7(6)10(16)11(8)17-12/h2-5H,1H3,(H,13,14)
InChIKey
DDPGKZSOCTUHOO-UHFFFAOYSA-N
Canonic Smiles
CNc1nc2c(s1)C(=O)c1c(C2=O)cccc1
Isomeric Smiles
CNc1sc2c(n1)C(=O)c1c(C2=O)cccc1
Calculated Properties
JChem
Acid pKa
15.353302
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2528136
LogD (pH = 7.4)
2.2528167
Log P
2.2528167
Molar Refractivity
65.4386
Polarizability
24.115164
Polar Surface Area
59.06
Rotatable Bonds
1
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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