Molecule

ID:28259

General Information
Structure
Molecular Formula
C₁₄H₂₀N₄O₃S₂
Molecular Mass
356.4636
Exact Mass
356.09768252
Charge
0
InChI
InChI=1S/C14H20N4O3S2/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/h4,6,8,11H,2-3,5,7,9-10H2,1H3,(H,16,22)
InChIKey
QVOQGBYXJYXVAN-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
7.4038515
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6714724
LogD (pH = 7.4)
0.3934365
Log P
0.6767055
Molar Refractivity
91.3699
Polarizability
35.114784
Polar Surface Area
81.23
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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