Molecule

ID:121129

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₃Cl₂N₃O₂S
Molecular Mass
344.30092
Exact Mass
343.08880335
Charge
0
InChI
InChI=1S/C12H21N3O2S.2ClH/c1-12(2)9-13-11(18-12)15-7-5-14(6-8-15)4-3-10(16)17;;/h3-9H2,1-2H3,(H,16,17);2*1H
InChIKey
GRUWRVQJJWYJBO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCN1CCN(CC1)C1=NCC(S1)(C)C.Cl.Cl
Isomeric Smiles
C1(=NCC(S1)(C)C)N1CCN(CCC(=O)O)CC1.Cl.Cl
Calculated Properties
JChem
Acid pKa
3.1687555
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.3340878
LogD (pH = 7.4)
-1.8167661
Log P
-1.7564468
Molar Refractivity
73.6001
Polarizability
28.38908
Polar Surface Area
56.14
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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