ChemDB: Chemical Search
Download
Chemical ID: 4810850
Chemical ID:
4810850
Name [?]:
7,7-dioxo-4,7$l^{6}-dithia-2-azoniabicyclo[3.3.0]octan-3-imine
SMILES [?]:
C1C2C(CS1(=O)=O)SC(=N)[NH2+]2
InChi [?]:
InChI=1/C5H8N2O2S2/c6-5-7-3-1-11(8,9)2-4(3)10-5/h3-4H,1-2H2,(H2,6,7)/p+1
InChi Info:
AuxInfo=1/1/N:1,4,2,3,9,10,11,6,7,8,5/E:(8,9)/CRV:11.6/rA:11cCCCCSOOSCNN+/rB:s1;s2;s3;s1s4;d5;d5;s3;s8;w9;s2s9;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C5H9N2O2S2+ |
All Atoms: | 11 |
Heavy Atoms: | 11 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -32.998 |
Area: | 319.443 |
Solvation: | -40.9841 |
Coulombic: | 36.3461 |
Bond Count [?]
All: | 12 |
Single: | 9 |
Double: | 3 |
Rotors: | 0 |
Chiral: | 1 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 193.269 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 0.07 |
LogP (Chemaxon): | -0.76 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|