Molecule

ID:28270

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₀N₄O₂S₂
Molecular Mass
316.4428
Exact Mass
316.1027679
Charge
0
InChI
InChI=1S/C12H20N4O2S2/c1-2-20(17,18)15-7-3-4-9(8-15)11-13-14-12(19)16(11)10-5-6-10/h9-10H,2-8H2,1H3,(H,14,19)
InChIKey
ZBPUNXHHHSGFCT-UHFFFAOYSA-N
Canonic Smiles
CCS(=O)(=O)N1CCCC(C1)c1nnc(n1C1CC1)S
Isomeric Smiles
n1(c(nnc1S)C1CN(S(=O)(=O)CC)CCC1)C1CC1
Calculated Properties
JChem
Acid pKa
7.639932
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.3544792
LogD (pH = 7.4)
0.16939089
Log P
0.35755026
Molar Refractivity
81.5776
Polarizability
31.589014
Polar Surface Area
68.09
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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