Molecule

ID:13546

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆N₂S
Molecular Mass
184.30174
Exact Mass
184.10341952
Charge
0
InChI
InChI=1S/C9H16N2S/c1-11(2)6-5-10-8-9-4-3-7-12-9/h3-4,7,10H,5-6,8H2,1-2H3
InChIKey
PDADLYSGRUBJJI-UHFFFAOYSA-N
Canonic Smiles
CN(CCNCc1cccs1)C
Isomeric Smiles
c1cc(sc1)CNCCN(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.7829869
LogD (pH = 7.4)
-0.25796705
Log P
1.4631206
Molar Refractivity
54.215
Polarizability
21.238825
Polar Surface Area
15.27
Rotatable Bonds
5
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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