ChemDB: Chemical Search
Download
Chemical ID: 5664413
Chemical ID:
5664413
Name [?]:
1-[(3-chloro-4-methoxy-phenyl)methyl]-4-phenyl-2,3,5,6-tetrahydropyrazine
SMILES [?]:
COc1ccc(cc1Cl)C[NH+]2CC[NH+](CC2)c3ccccc3
InChi [?]:
InChI=1/C18H21ClN2O/c1-22-18-8-7-15(13-17(18)19)14-20-9-11-21(12-10-20)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3/p+2
InChi Info:
AuxInfo=1/1/N:1,20,19,21,18,22,5,4,12,16,13,15,7,10,6,17,8,3,9,11,14,2/E:(3,4)(5,6)(9,10)(11,12)/rA:22nCOCCCCCCClCN+CCN+CCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;s10;s11;s12;s13;s14;s11s15;s14;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H23ClN2O+2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -94.3247 |
Area: | 522.047 |
Solvation: | -107.376 |
Coulombic: | 106.953 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 318.841 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.12 |
LogP (Chemaxon): | 4.15 |
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 |
---|