Molecule

ID:39767

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)10-11-8(9)12/h2-5,10H,1H3,(H3,9,11,12)
InChIKey
ZJZYNGKMVXGCCP-UHFFFAOYSA-N
Canonic Smiles
NC(=S)NNc1ccc(cc1)C
Isomeric Smiles
C(=S)(NNc1ccc(cc1)C)N
Calculated Properties
JChem
Acid pKa
13.9728365
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
2.1416602
LogD (pH = 7.4)
2.1416602
Log P
2.1416602
Molar Refractivity
55.8553
Polarizability
20.78885
Polar Surface Area
50.08
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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