Molecule

ID:10182

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆N₂O₂S
Molecular Mass
218.23184
Exact Mass
218.01499844
Charge
0
InChI
InChI=1S/C10H6N2O2S/c13-9(14)6-5-12-7-3-1-2-4-8(7)15-10(12)11-6/h1-5H,(H,13,14)
InChIKey
RPTIDKXUZBSTRL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cn2c(n1)sc1c2cccc1
Isomeric Smiles
c12n(cc(n1)C(=O)O)c1c(s2)cccc1
Calculated Properties
JChem
Acid pKa
3.3145683
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.39357316
LogD (pH = 7.4)
-1.6468174
Log P
1.6511112
Molar Refractivity
66.5084
Polarizability
21.834934
Polar Surface Area
54.6
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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