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Chemical ID: 5567327
Chemical ID:
5567327
Name [?]:
methyl 8-hydroxy-4,6-dithia-2,3-diazabicyclo[3.3.0]octa-2,7,9-triene-7-carboxylate
SMILES [?]:
COC(=O)c1c(c2c(s1)snn2)O
InChi [?]:
InChI=1/C6H4N2O3S2/c1-11-5(10)4-3(9)2-6(12-4)13-8-7-2/h9H,1H3
InChi Info:
AuxInfo=1/0/N:1,7,6,5,3,8,12,11,13,4,2,9,10/rA:13nCOCOCCCCSSNNO/rB:s1;s2;d3;s3;d5;s6;d7;s5s8;s8;s10;s7d11;s6;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C6H4N2O3S2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.83423 |
Area: | 355.584 |
Solvation: | -3.05537 |
Coulombic: | -36.2337 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 216.24 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.08 |
LogP (Chemaxon): | 1.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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