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Chemical ID: 3969191
Chemical ID:
3969191
Name [?]:
9,9-dioxo-9$l^{6}-thia-8-azanidabicyclo[4.3.0]nona-2,4,10-trien-7-one
SMILES [?]:
c1ccc2c(c1)C(=O)[N-]S2(=O)=O
InChi [?]:
InChI=1/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)/p-1
InChi Info:
AuxInfo=1/5/N:1,2,6,3,5,4,7,9,8,11,12,10/E:(10,11)/CRV:12.6/rA:12nCCCCCCCON-SOO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4s9;d10;d10;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H4NO3S- |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -26.3399 |
Area: | 311.651 |
Solvation: | -34.1312 |
Coulombic: | 14.1194 |
Bond Count [?]
All: | 13 |
Single: | 7 |
Double: | 6 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 182.178 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 0.56 |
LogP (Chemaxon): | 0.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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