ChemDB: Chemical Search
Download
Chemical ID: 7121829
Chemical ID:
7121829
Name [?]:
1-[1-(4-fluorophenyl)sulfonyl-4-piperidyl]-1-azoniacycloheptane
SMILES [?]:
c1cc(ccc1F)S(=O)(=O)N2CCC(CC2)[NH+]3CCCCCC3
InChi [?]:
InChI=1/C17H25FN2O2S/c18-15-5-7-17(8-6-15)23(21,22)20-13-9-16(10-14-20)19-11-3-1-2-4-12-19/h5-8,16H,1-4,9-14H2/p+1
InChi Info:
AuxInfo=1/1/N:20,21,19,22,1,5,2,4,13,15,18,23,12,16,6,14,3,7,17,11,9,10,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:23.6/rA:23nCCCCCCFSOONCCCCCN+CCCCCC/rB:s1;d2;s3;d4;d1s5;s6;s3;d8;d8;s8;s11;s12;s13;s14;s11s15;s14;s17;s18;s19;s20;s21;s17s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H26FN2O2S+ |
All Atoms: | 49 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -19.3269 |
Area: | 509.146 |
Solvation: | -32.0556 |
Coulombic: | 18.8165 |
Bond Count [?]
All: | 25 |
Single: | 20 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 341.465 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.89 |
LogP (Chemaxon): | 2.41 |
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 |
---|