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Chemical ID: 5030989
Chemical ID:
5030989
Name [?]:
3,3-dioxo-4-oxa-3$l^{6}-thia-2-azabicyclo[4.4.0]deca-7,9,11-trien-5-one
SMILES [?]:
c1ccc2c(c1)C(=O)OS(=O)(=O)N2
InChi [?]:
InChI=1/C7H5NO4S/c9-7-5-3-1-2-4-6(5)8-13(10,11)12-7/h1-4,8H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,4,7,13,8,11,12,9,10/E:(10,11)/CRV:13.6/rA:13nCCCCCCCOOSOON/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;d10;d10;s4s10;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H5NO4S |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.08878 |
Area: | 323.955 |
Solvation: | -2.0101 |
Coulombic: | -26.5388 |
Bond Count [?]
All: | 14 |
Single: | 8 |
Double: | 6 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 199.185 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.7 |
LogP (Chemaxon): | 0.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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