Molecule

ID:132577

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₂S
Molecular Mass
220.24772
Exact Mass
220.03064851
Charge
0
InChI
InChI=1S/C10H8N2O2S/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,13-14H,(H2,12,15)/b7-3+
InChIKey
ZGHQGWOETPXKLY-XVNBXDOJSA-N
Canonic Smiles
N#C/C(=C\c1ccc(c(c1)O)O)/C(=S)N
Isomeric Smiles
c1cc(c(cc1/C=C(\C#N)/C(=S)N)O)O
Calculated Properties
JChem
Acid pKa
8.466121
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.4232763
LogD (pH = 7.4)
1.3883026
Log P
1.4237412
Molar Refractivity
61.8884
Polarizability
23.148262
Polar Surface Area
90.27
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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