Molecule

ID:75926

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇N₃S
Molecular Mass
223.33778
Exact Mass
223.11431856
Charge
0
InChI
InChI=1S/C11H17N3S/c1-12-9-10-2-3-13-11(8-10)14-4-6-15-7-5-14/h2-3,8,12H,4-7,9H2,1H3
InChIKey
KEXCZGSQJYTNRX-UHFFFAOYSA-N
Canonic Smiles
CNCc1ccnc(c1)N1CCSCC1
Isomeric Smiles
n1ccc(cc1N1CCSCC1)CNC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.7927982
LogD (pH = 7.4)
-0.59030056
Log P
1.3775824
Molar Refractivity
67.2513
Polarizability
25.476315
Polar Surface Area
28.16
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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