Molecule

ID:40207

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃S
Molecular Mass
181.25804
Exact Mass
181.06736837
Charge
0
InChI
InChI=1S/C8H11N3S/c1-8(2,3)6-5(4-9)12-7(10)11-6/h1-3H3,(H2,10,11)
InChIKey
SDNYSLVRFRAKGO-UHFFFAOYSA-N
Canonic Smiles
N#Cc1sc(nc1C(C)(C)C)N
Isomeric Smiles
s1c(nc(c1C#N)C(C)(C)C)N
Calculated Properties
JChem
Acid pKa
16.086641
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4064178
LogD (pH = 7.4)
2.4068
Log P
2.4068048
Molar Refractivity
49.2397
Polarizability
18.389994
Polar Surface Area
62.7
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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