Molecule

ID:5828

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉N₅O₂S₂
Molecular Mass
329.44156
Exact Mass
329.09801687
Charge
0
InChI
InChI=1S/C12H19N5O2S2/c1-16-6-8-17(9-7-16)15-12(20)14-10-2-4-11(5-3-10)21(13,18)19/h2-5H,6-9H2,1H3,(H2,13,18,19)(H2,14,15,20)
InChIKey
BPPLIZHQOIGRPZ-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)NC(=S)Nc1ccc(cc1)S(=O)(=O)N
Isomeric Smiles
c1(ccc(cc1)NC(=S)NN1CCN(C)CC1)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
9.24304
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.6098524
LogD (pH = 7.4)
-0.12756936
Log P
0.08972504
Molar Refractivity
88.89
Polarizability
34.59046
Polar Surface Area
90.7
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.61
LOG S
-3.07
Solubility (Water)
2.82e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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