Molecule

ID:28268

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₄N₄O₃S₂
Molecular Mass
360.49536
Exact Mass
360.12898265
Charge
0
InChI
InChI=1S/C14H24N4O3S2/c1-2-23(19,20)17-7-3-5-11(9-17)13-15-16-14(22)18(13)10-12-6-4-8-21-12/h11-12H,2-10H2,1H3,(H,16,22)
InChIKey
KBISCBOHEUHMAZ-UHFFFAOYSA-N
Canonic Smiles
CCS(=O)(=O)N1CCCC(C1)c1nnc(n1CC1CCCO1)S
Isomeric Smiles
n1(c(nnc1S)C1CN(S(=O)(=O)CC)CCC1)CC1OCCC1
Calculated Properties
JChem
Acid pKa
7.688815
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.30782294
LogD (pH = 7.4)
0.13866363
Log P
0.31057474
Molar Refractivity
92.6211
Polarizability
35.981327
Polar Surface Area
77.32
Rotatable Bonds
4
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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