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Chemical ID: 5567607
Chemical ID:
5567607
Name [?]:
6,8-dimethyl-2-thia-4,6,7-triazabicyclo[3.3.0]octa-3,7,9-triene-3-carbonitrile
SMILES [?]:
Cc1c2c(nc(s2)C#N)n(n1)C
InChi [?]:
InChI=1/C7H6N4S/c1-4-6-7(11(2)10-4)9-5(3-8)12-6/h1-2H3
InChi Info:
AuxInfo=1/0/N:1,12,8,2,6,3,4,9,5,11,10,7/rA:12nCCCCNCSCNNNC/rB:s1;s2;d3;s4;d5;s3s6;s6;t8;s4;d2s10;s10;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H6N4S |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.08484 |
Area: | 344.773 |
Solvation: | -1.53448 |
Coulombic: | -14.7265 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 3 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 178.215 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 0.06 |
LogP (Chemaxon): | 1.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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