Molecule

ID:10944

General Information
Structure
MolImage
Molecular Formula
C₅H₅N₅S
Molecular Mass
167.1917
Exact Mass
167.02656619
Charge
0
InChI
InChI=1S/C5H5N5S/c6-3-2-4(8-1-7-3)10-5(11)9-2/h1H,(H4,6,7,8,9,10,11)
InChIKey
BHVOFCPOXNYVCE-UHFFFAOYSA-N
Canonic Smiles
Sc1nc2c([nH]1)ncnc2N
Isomeric Smiles
[nH]1c2c(nc1S)c(ncn2)N
Calculated Properties
JChem
Acid pKa
7.5995703
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.09111988
LogD (pH = 7.4)
-0.026037086
Log P
0.24644445
Molar Refractivity
44.0824
Polarizability
16.424889
Polar Surface Area
80.48
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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