Molecule

ID:113157

General Information
Structure
MolImage
Molecular Formula
C₆H₅N₃S
Molecular Mass
151.189
Exact Mass
151.02041818
Charge
0
InChI
InChI=1S/C6H5N3S/c10-6-8-7-5-3-1-2-4-9(5)6/h1-4H,(H,8,10)
InChIKey
ZQMDNIPQCWNIMG-UHFFFAOYSA-N
Canonic Smiles
S=c1[nH]nc2n1cccc2
Isomeric Smiles
n12c(=S)[nH]nc1cccc2
Calculated Properties
JChem
Acid pKa
7.649479
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.3743254
LogD (pH = 7.4)
1.201203
Log P
1.3771614
Molar Refractivity
44.7359
Polarizability
16.284788
Polar Surface Area
27.63
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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