Molecule

ID:41741

General Information
Structure
Molecular Formula
C₆H₄N₂OS
Molecular Mass
152.17376
Exact Mass
152.00443376
Charge
0
InChI
InChI=1S/C6H4N2OS/c10-6-8-5-4(9-6)2-1-3-7-5/h1-3H,(H,7,8,10)
InChIKey
BRSZJWYJYOGBGK-UHFFFAOYSA-N
Canonic Smiles
Sc1nc2c(o1)cccn2
Isomeric Smiles
n1c(oc2c1nccc2)S
Calculated Properties
JChem
Acid pKa
6.983198
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1911434
LogD (pH = 7.4)
0.6875738
Log P
1.2046547
Molar Refractivity
39.6221
Polarizability
15.354526
Polar Surface Area
38.92
Rotatable Bonds
0
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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