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Chemical ID: 5620225
Chemical ID:
5620225
Name [?]:
3-chloro-7-methyl-6-thia-1,4,8-triazabicyclo[3.3.0]octa-2,4,7-triene
SMILES [?]:
Cc1nn2cc(nc2s1)Cl
InChi [?]:
InChI=1/C5H4ClN3S/c1-3-8-9-2-4(6)7-5(9)10-3/h2H,1H3
InChi Info:
AuxInfo=1/0/N:1,5,2,6,8,10,7,3,4,9/rA:10nCCNNCCNCSCl/rB:s1;d2;s3;s4;d5;s6;s4d7;s2s8;s6;/rC:;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C5H4ClN3S |
All Atoms: | 10 |
Heavy Atoms: | 10 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.84533 |
Area: | 316.934 |
Solvation: | -1.07802 |
Coulombic: | -11.7405 |
Bond Count [?]
All: | 11 |
Single: | 8 |
Double: | 3 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 173.624 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 1.26 |
LogP (Chemaxon): | 1.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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