ChemDB: Chemical Search
Download
Chemical ID: 6823110
Chemical ID:
6823110
Name [?]:
[9-amino-2-(4-chlorophenyl)-4-cyclopropyl-7-thia-5-azoniabicyclo[4.3.0]nona-2,4,8,10-tetraen-8-yl]-(2-thienyl)methanone
SMILES [?]:
c1cc(sc1)C(=O)c2c(c3c(cc([nH+]c3s2)C4CC4)c5ccc(cc5)Cl)N
InChi [?]:
InChI=1/C21H15ClN2OS2/c22-13-7-5-11(6-8-13)14-10-15(12-3-4-12)24-21-17(14)18(23)20(27-21)19(25)16-2-1-9-26-16/h1-2,5-10,12H,3-4,23H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,18,19,21,25,22,24,5,12,20,17,23,11,13,3,10,9,6,8,15,26,27,14,7,4,16/E:(3,4)(5,6)(7,8)/rA:27nCCCSCCOCCCCCCN+CSCCCCCCCCCClN/rB:s1;d2;s3;d1s4;s3;d6;s6;d8;s9;s10;d11;s12;d13;d10s14;s8s15;s13;s17;s17s18;s11;s20;d21;s22;d23;d20s24;s23;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H16ClN2OS2+ |
All Atoms: | 43 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -16.7541 |
Area: | 590.854 |
Solvation: | -31.5254 |
Coulombic: | -20.892 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 411.949 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 4.82 |
LogP (Chemaxon): | 5.52 |
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 |
---|