Molecule

ID:42415

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃S
Molecular Mass
177.22628
Exact Mass
177.03606824
Charge
0
InChI
InChI=1S/C8H7N3S/c9-8-10-4-3-6(11-8)7-2-1-5-12-7/h1-5H,(H2,9,10,11)
InChIKey
IXOUSLAWDHODKH-UHFFFAOYSA-N
Canonic Smiles
Nc1nccc(n1)c1cccs1
Isomeric Smiles
n1c(nccc1c1sccc1)N
Calculated Properties
JChem
Acid pKa
16.401468
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7070233
LogD (pH = 7.4)
1.7097839
Log P
1.7098192
Molar Refractivity
49.0228
Polarizability
19.29073
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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