Molecule

ID:14929

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃S
Molecular Mass
177.22628
Exact Mass
177.03606824
Charge
0
InChI
InChI=1S/C8H7N3S/c9-8-11-7(5-12-8)6-1-3-10-4-2-6/h1-5H,(H2,9,11)
InChIKey
CUSJGENRTWNHPV-UHFFFAOYSA-N
Canonic Smiles
Nc1scc(n1)c1ccncc1
Isomeric Smiles
c1(c2ccncc2)nc(sc1)N
Calculated Properties
JChem
Acid pKa
16.69383
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2775187
LogD (pH = 7.4)
1.3024379
Log P
1.302766
Molar Refractivity
48.0474
Polarizability
19.280764
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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