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Chemical ID: 4445624
Chemical ID:
4445624
Name [?]:
7-methyl-2-(3-pyridyl)-6-thia-1,3,4-triazabicyclo[3.3.0]octa-2,4,7-triene
SMILES [?]:
Cc1cn2c(nnc2s1)c3cccnc3
InChi [?]:
InChI=1/C10H8N4S/c1-7-6-14-9(12-13-10(14)15-7)8-3-2-4-11-5-8/h2-6H,1H3
InChi Info:
AuxInfo=1/0/N:1,12,11,13,15,3,2,10,5,8,14,6,7,4,9/rA:15nCCCNCNNCSCCCCNC/rB:s1;d2;s3;s4;d5;s6;s4d7;s2s8;s5;s10;d11;s12;d13;d10s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H8N4S |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.74593 |
Area: | 379.196 |
Solvation: | -1.73396 |
Coulombic: | -16.3888 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 216.263 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 2.63 |
LogP (Chemaxon): | 0.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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