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Chemical ID: 6124670
Chemical ID:
6124670
Name [?]:
8-methyl-5-thia-1,2,7-triazabicyclo[4.4.0]deca-6,8-diene-3,10-dione
SMILES [?]:
Cc1cc(=O)n2c(n1)SCC(=O)N2
InChi [?]:
InChI=1/C7H7N3O2S/c1-4-2-6(12)10-7(8-4)13-3-5(11)9-10/h2H,3H2,1H3,(H,9,11)
InChi Info:
AuxInfo=1/1/N:1,3,10,2,11,4,7,8,13,6,12,5,9/rA:13nCCCCONCNSCCON/rB:s1;d2;s3;d4;s4;s6;s2d7;s7;s9;s10;d11;s6s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H7N3O2S |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.84773 |
Area: | 338.672 |
Solvation: | -2.61907 |
Coulombic: | -35.7973 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 197.215 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | -0.7 |
LogP (Chemaxon): | -0.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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