Molecule

ID:44094

General Information
Structure
Molecular Formula
C₈H₇N₃S
Molecular Mass
177.22628
Exact Mass
177.03606824
Charge
0
InChI
InChI=1S/C8H7N3S/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11)
InChIKey
OYAHSBDYBOBAAQ-UHFFFAOYSA-N
Canonic Smiles
Nc1snc(n1)c1ccccc1
Isomeric Smiles
n1c(nsc1N)c1ccccc1
Calculated Properties
JChem
Acid pKa
14.2927885
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4428005
LogD (pH = 7.4)
2.4429498
Log P
2.442952
Molar Refractivity
60.6645
Polarizability
18.641748
Polar Surface Area
51.8
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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