ChemDB: Chemical Search
Download
Chemical ID: 7213636
Chemical ID:
7213636
Name [?]:
7-amino-N-benzyl-3-(difluoromethyl)-5-methyl-9-thia-2-azoniabicyclo[4.3.0]nona-1,3,5,7-tetraene-8-carboxamide
SMILES [?]:
Cc1cc([nH+]c2c1c(c(s2)C(=O)NCc3ccccc3)N)C(F)F
InChi [?]:
InChI=1/C17H15F2N3OS/c1-9-7-11(15(18)19)22-17-12(9)13(20)14(24-17)16(23)21-8-10-5-3-2-4-6-10/h2-7,15H,8,20H2,1H3,(H,21,23)/p+1
InChi Info:
AuxInfo=1/1/N:1,18,17,19,16,20,3,14,2,15,4,7,8,9,22,11,6,23,24,21,13,5,12,10/E:(3,4)(5,6)(18,19)/rA:24nCCCCN+CCCCSCONCCCCCCCNCFF/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s6s9;s9;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s8;s4;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16F2N3OS+ |
All Atoms: | 40 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -22.9854 |
Area: | 531.154 |
Solvation: | -36.2643 |
Coulombic: | -38.3295 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 348.391 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 3.4 |
LogP (Chemaxon): | 3.42 |
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 |
---|