Molecule

ID:113165

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃S
Molecular Mass
177.22628
Exact Mass
177.03606824
Charge
0
InChI
InChI=1S/C8H7N3S/c12-8-10-9-6-11(8)7-4-2-1-3-5-7/h1-6H,(H,10,12)
InChIKey
PUGUFBAPNSPHHY-UHFFFAOYSA-N
Canonic Smiles
S=c1[nH]ncn1c1ccccc1
Isomeric Smiles
n1(c(=S)[nH]nc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
7.3648853
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.157503
LogD (pH = 7.4)
1.8780359
Log P
2.162947
Molar Refractivity
51.3403
Polarizability
19.720541
Polar Surface Area
27.63
Rotatable Bonds
1
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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