Molecule

ID:61369

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂S
Molecular Mass
164.22752
Exact Mass
164.04081927
Charge
0
InChI
InChI=1S/C8H8N2S/c1-10-7-5-3-2-4-6(7)9-8(10)11/h2-5H,1H3,(H,9,11)
InChIKey
CDNHLXOFELOEOL-UHFFFAOYSA-N
Canonic Smiles
Cn1c(S)nc2c1cccc2
Isomeric Smiles
c1(nc2c(n1C)cccc2)S
Calculated Properties
JChem
Acid pKa
8.257764
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.2348716
LogD (pH = 7.4)
2.2061303
Log P
2.2606373
Molar Refractivity
47.3483
Polarizability
19.504005
Polar Surface Area
17.82
Rotatable Bonds
0
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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