Molecule

ID:52025

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃S
Molecular Mass
181.25804
Exact Mass
181.06736837
Charge
0
InChI
InChI=1S/C8H11N3S/c1-6-2-4-7(5-3-6)10-8(12)11-9/h2-5H,9H2,1H3,(H2,10,11,12)
InChIKey
IEAWRKQVDLFINI-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)Nc1ccc(cc1)C
Isomeric Smiles
NNC(=S)Nc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
9.569674
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
1.9778634
LogD (pH = 7.4)
1.9813634
Log P
1.984226
Molar Refractivity
57.1139
Polarizability
21.08338
Polar Surface Area
50.08
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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