Molecule

ID:30627

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂OS
Molecular Mass
180.22692
Exact Mass
180.03573389
Charge
0
InChI
InChI=1S/C8H8N2OS/c1-5-2-3-7(11-5)6-4-12-8(9)10-6/h2-4H,1H3,(H2,9,10)
InChIKey
HIBFSFCLIHHSJZ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(o1)c1csc(n1)N
Isomeric Smiles
c1(nc(sc1)N)c1oc(cc1)C
Calculated Properties
JChem
Acid pKa
16.456741
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7766519
LogD (pH = 7.4)
1.7802008
Log P
1.7802463
Molar Refractivity
47.7449
Polarizability
18.827354
Polar Surface Area
52.05
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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