Molecule

ID:117546

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃S
Molecular Mass
181.25804
Exact Mass
181.06736837
Charge
0
InChI
InChI=1S/C8H11N3S/c1-12-7-4-2-3-6(5-7)11-8(9)10/h2-5H,1H3,(H4,9,10,11)
InChIKey
NDONCSXXYHDQGW-UHFFFAOYSA-N
Canonic Smiles
CSc1cccc(c1)NC(=N)N
Isomeric Smiles
C(=N)(Nc1cc(SC)ccc1)N
Calculated Properties
JChem
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.8385856
LogD (pH = 7.4)
-0.7398456
Log P
1.575456
Molar Refractivity
64.9507
Polarizability
20.049671
Polar Surface Area
61.9
Rotatable Bonds
2
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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