ChemDB: Chemical Search
Download
Chemical ID: 4689836
Chemical ID:
4689836
Name [?]:
7-(p-tolylsulfonyl)-5,7-diazabicyclo[4.3.0]nona-1,3,5,8-tetraene
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)n2ccc3c2nccc3
InChi [?]:
InChI=1/C14H12N2O2S/c1-11-4-6-13(7-5-11)19(17,18)16-10-8-12-3-2-9-15-14(12)16/h2-10H,1H3
InChi Info:
AuxInfo=1/0/N:1,18,19,3,7,4,6,13,17,12,2,14,5,15,16,11,9,10,8/E:(4,5)(6,7)(17,18)/CRV:19.6/rA:19nCCCCCCCSOONCCCCNCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;d12;s13;s11s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H12N2O2S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.37002 |
Area: | 429.286 |
Solvation: | -2.36213 |
Coulombic: | -13.8371 |
Bond Count [?]
All: | 21 |
Single: | 12 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 272.323 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.44 |
LogP (Chemaxon): | 3.27 |
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 |
---|