Molecule

ID:3179

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀N₄O₄S₂
Molecular Mass
456.5379
Exact Mass
456.09259714
Charge
0
InChI
InChI=1S/C21H20N4O4S2/c26-20-17-13-19-16(12-18(31-19)14-3-1-4-15(11-14)25(27)28)24(17)21(30)23(20)6-2-5-22-7-9-29-10-8-22/h1,3-4,11-13H,2,5-10H2
InChIKey
UXGUZFZBZPPZGL-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc(c1)c1sc2c(c1)n1c(c2)c(=O)n(c1=S)CCCN1CCOCC1
Isomeric Smiles
c1cc(cc(c1)c1sc2c(c1)n1c(c2)c(=O)n(c1=S)CCCN1CCOCC1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.2148175
LogD (pH = 7.4)
3.2356918
Log P
3.2919226
Molar Refractivity
123.1289
Polarizability
48.776524
Polar Surface Area
83.53
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.08
LOG S
-4.33
Solubility (Water)
2.14e-02 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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