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Chemical ID: 4821226
Chemical ID:
4821226
Name [?]:
8-methyl-4-thioxo-7-thia-3,5-diazabicyclo[4.3.0]nona-8,10-dien-2-one
SMILES [?]:
Cc1cc2c(=O)[nH]c(=S)[nH]c2s1
InChi [?]:
InChI=1/C7H6N2OS2/c1-3-2-4-5(10)8-7(11)9-6(4)12-3/h2H,1H3,(H2,8,9,10,11)
InChi Info:
AuxInfo=1/1/N:1,3,2,4,5,11,8,7,10,6,9,12/rA:12nCCCCCONCSNCS/rB:s1;d2;s3;s4;d5;s5;s7;d8;s8;d4s10;s2s11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H6N2OS2 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.44296 |
Area: | 346.92 |
Solvation: | -1.23005 |
Coulombic: | -33.5287 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 198.267 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 0.57 |
LogP (Chemaxon): | 1.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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