Molecule

ID:76783

General Information
Structure
MolImage
Molecular Formula
C₆H₅N₃S
Molecular Mass
151.189
Exact Mass
151.02041818
Charge
0
InChI
InChI=1S/C6H5N3S/c10-6-8-4-2-1-3-7-5(4)9-6/h1-3H,(H2,7,8,9,10)
InChIKey
ZLYRPVTXHARSPL-UHFFFAOYSA-N
Canonic Smiles
Sc1nc2c([nH]1)cccn2
Isomeric Smiles
n1c([nH]c2c1nccc2)S
Calculated Properties
JChem
Acid pKa
7.9951253
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.18531
LogD (pH = 7.4)
1.087976
Log P
1.1867508
Molar Refractivity
40.2473
Polarizability
16.149588
Polar Surface Area
41.57
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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