Molecule

ID:52045

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃S
Molecular Mass
181.25804
Exact Mass
181.06736837
Charge
0
InChI
InChI=1S/C8H11N3S/c9-11-8(12)10-6-7-4-2-1-3-5-7/h1-5H,6,9H2,(H2,10,11,12)
InChIKey
ZTRUHAVBRPABTK-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)NCc1ccccc1
Isomeric Smiles
NNC(=S)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
13.889606
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
1.1681157
LogD (pH = 7.4)
1.177587
Log P
1.1777092
Molar Refractivity
55.1269
Polarizability
21.165026
Polar Surface Area
50.08
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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