Molecule

ID:36901

General Information
Structure
Molecular Formula
C₆H₅N₃OS
Molecular Mass
167.1884
Exact Mass
167.0153328
Charge
0
InChI
InChI=1S/C6H5N3OS/c7-2-1-5(10)9-6-8-3-4-11-6/h3-4H,1H2,(H,8,9,10)
InChIKey
ZSPNFPWMLPHDQS-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1nccs1
Isomeric Smiles
c1(sccn1)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
8.919269
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5040102
LogD (pH = 7.4)
0.49125883
Log P
0.50417626
Molar Refractivity
40.9261
Polarizability
14.808493
Polar Surface Area
65.78
Rotatable Bonds
2
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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