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Chemical ID: 7116718
Chemical ID:
7116718
Name [?]:
7,7-dioxo-4,7$l^{6}-dithia-2-azabicyclo[3.3.0]oct-2-en-3-amine
SMILES [?]:
C1C2C(CS1(=O)=O)SC(=N2)N
InChi [?]:
InChI=1/C5H8N2O2S2/c6-5-7-3-1-11(8,9)2-4(3)10-5/h3-4H,1-2H2,(H2,6,7)
InChi Info:
AuxInfo=1/1/N:1,4,2,3,9,11,10,6,7,8,5/E:(8,9)/CRV:11.6/rA:11cCCCCSOOSCNN/rB:s1;s2;s3;s1s4;d5;d5;s3;s8;s2d9;s9;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C5H8N2O2S2 |
All Atoms: | 19 |
Heavy Atoms: | 11 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 4.87189 |
Area: | 319.916 |
Solvation: | -3.12602 |
Coulombic: | -22.6526 |
Bond Count [?]
All: | 12 |
Single: | 9 |
Double: | 3 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 192.261 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | -0.52 |
LogP (Chemaxon): | -0.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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