Molecule

ID:52247

General Information
Structure
Molecular Formula
C₁₁H₁₉N₃S
Molecular Mass
225.35366
Exact Mass
225.12996862
Charge
0
InChI
InChI=1S/C11H19N3S/c12-14-10(15)13-11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6,12H2,(H2,13,14,15)
InChIKey
XIOUDVJTOYVRTB-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)NC12CC3CC(C2)CC(C1)C3
Isomeric Smiles
NNC(=S)NC12CC3CC(CC(C1)C3)C2
Calculated Properties
JChem
Acid pKa
13.815046
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
1.5350567
LogD (pH = 7.4)
1.5445204
Log P
1.5446426
Molar Refractivity
66.1311
Polarizability
25.945507
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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