Molecule

ID:75998

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅N₃OS
Molecular Mass
213.2999
Exact Mass
213.09358312
Charge
0
InChI
InChI=1S/C9H15N3OS/c1-10-6-8-7-14-9(11-8)12-2-4-13-5-3-12/h7,10H,2-6H2,1H3
InChIKey
QOWGXNCFGPNQIL-UHFFFAOYSA-N
Canonic Smiles
CNCc1csc(n1)N1CCOCC1
Isomeric Smiles
n1c(N2CCOCC2)scc1CNC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.680695
LogD (pH = 7.4)
0.052972984
Log P
0.8456527
Molar Refractivity
56.9686
Polarizability
21.801765
Polar Surface Area
37.39
Rotatable Bonds
3
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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