Molecule

ID:52122

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂OS
Molecular Mass
156.20552
Exact Mass
156.03573389
Charge
0
InChI
InChI=1S/C6H8N2OS/c7-6(10)8-4-5-2-1-3-9-5/h1-3H,4H2,(H3,7,8,10)
InChIKey
XSWHIPZJAMCLRZ-UHFFFAOYSA-N
Canonic Smiles
NC(=S)NCc1ccco1
Isomeric Smiles
N(C(=S)N)Cc1occc1
Calculated Properties
JChem
Acid pKa
-3.4984322
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
0.53443044
LogD (pH = 7.4)
0.53442955
Log P
0.5344316
Molar Refractivity
43.0337
Polarizability
16.57905
Polar Surface Area
51.19
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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