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Chemical ID: 6624140
Chemical ID:
6624140
Name [?]:
2,6-dithiabicyclo[3.3.0]octa-3,7,9-triene-3,7-dicarboxylic acid
SMILES [?]:
c1c2c(cc(s2)C(=O)O)sc1C(=O)O
InChi [?]:
InChI=1/C8H4O4S2/c9-7(10)5-1-3-4(14-5)2-6(13-3)8(11)12/h1-2H,(H,9,10)(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,4,2,3,11,5,12,7,13,14,8,9,6,10/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/gE:(1,2)/rA:14nCCCCCSCOOSCCOO/rB:s1;d2;s3;d4;s2s5;s5;d7;s7;s3;d1s10;s11;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H4O4S2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.03791 |
Area: | 382.918 |
Solvation: | -2.53504 |
Coulombic: | -55.1588 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 228.247 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 0.15 |
LogP (Chemaxon): | 1.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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