Molecule

ID:117729

General Information
Structure
Molecular Formula
C₁₁H₁₇N₃OS
Molecular Mass
239.33718
Exact Mass
239.10923318
Charge
0
InChI
InChI=1S/C11H17N3OS/c12-2-3-13-4-6-14(7-5-13)11(15)10-1-8-16-9-10/h1,8-9H,2-7,12H2
InChIKey
NARNWFDADNFOOP-UHFFFAOYSA-N
Canonic Smiles
NCCN1CCN(CC1)C(=O)c1cscc1
Isomeric Smiles
C(=O)(c1cscc1)N1CCN(CC1)CCN
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.9225063
LogD (pH = 7.4)
-1.8386352
Log P
0.10181596
Molar Refractivity
66.0355
Polarizability
25.20863
Polar Surface Area
49.57
Rotatable Bonds
3
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
No Data Available
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Molecule Details
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References
Bioactivity
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