ChemDB: Chemical Search
Download
Chemical ID: 7218722
Chemical ID:
7218722
Name [?]:
[4-[(2-bromophenyl)methyl]-2,3,5,6-tetrahydropyrazin-1-yl]-(m-tolyl)methanone
SMILES [?]:
Cc1cccc(c1)C(=O)N2CC[NH+](CC2)Cc3ccccc3Br
InChi [?]:
InChI=1/C19H21BrN2O/c1-15-5-4-7-16(13-15)19(23)22-11-9-21(10-12-22)14-17-6-2-3-8-18(17)20/h2-8,13H,9-12,14H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,19,20,4,3,18,5,21,12,14,11,15,7,16,2,6,17,22,8,23,13,10,9/E:(9,10)(11,12)/rA:23nCCCCCCCCONCCN+CCCCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;s12;s13;s10s14;s13;s16;s17;d18;s19;d20;d17s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22BrN2O+ |
All Atoms: | 45 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -17.8939 |
Area: | 527.321 |
Solvation: | -31.0769 |
Coulombic: | 10.657 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 374.295 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.16 |
LogP (Chemaxon): | 4.03 |
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 |
---|