Molecule

ID:40030

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂OS
Molecular Mass
178.21104
Exact Mass
178.02008382
Charge
0
InChI
InChI=1S/C8H6N2OS/c11-7-3-1-2-6(4-7)8-5-12-10-9-8/h1-5,11H
InChIKey
IZLRQXRSXFYSEQ-UHFFFAOYSA-N
Canonic Smiles
Oc1cccc(c1)c1csnn1
Isomeric Smiles
n1nc(cs1)c1cc(O)ccc1
Calculated Properties
JChem
Acid pKa
9.525891
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2914526
LogD (pH = 7.4)
2.2882762
Log P
2.291494
Molar Refractivity
47.1011
Polarizability
18.807346
Polar Surface Area
46.01
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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