ChemDB: Chemical Search
Download
Chemical ID: 6703113
Chemical ID:
6703113
Name [?]:
8-(2H-1,2,4-triazol-3-ylsulfanylmethyl)-2,6-diaza-9-azoniabicyclo[4.3.0]nona-2,4,7,9-tetraene
SMILES [?]:
c1cnc2[nH+]c(cn2c1)CSc3[nH]ncn3
InChi [?]:
InChI=1/C9H8N6S/c1-2-10-8-13-7(4-15(8)3-1)5-16-9-11-6-12-14-9/h1-4,6H,5H2,(H,11,12,14)/p+1
InChi Info:
AuxInfo=1/1/N:1,2,9,7,10,15,6,4,12,3,16,14,5,13,8,11/rA:16nCCNCN+CCNCCSCNNCN/rB:s1;d2;s3;d4;s5;d6;s4s7;d1s8;s6;s10;s11;s12;s13;d14;d12s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H9N6S+ |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -22.2047 |
Area: | 405.009 |
Solvation: | -32.3299 |
Coulombic: | -22.2993 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 233.274 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 0.85 |
LogP (Chemaxon): | 1.14 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|