Molecule

ID:89930

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈N₂O₂S
Molecular Mass
256.27982
Exact Mass
256.03064851
Charge
0
InChI
InChI=1S/C13H8N2O2S/c16-13(17)11-8-4-1-2-5-9(8)14-15-12(11)10-6-3-7-18-10/h1-7H,(H,16,17)
InChIKey
QLSLVBSTFKGJQR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(nnc2c1cccc2)c1cccs1
Isomeric Smiles
s1c(ccc1)c1c(c2c(nn1)cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5945418
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.71791816
LogD (pH = 7.4)
-0.7261397
Log P
2.6189373
Molar Refractivity
68.7529
Polarizability
28.018324
Polar Surface Area
63.08
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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