Chemical ID: 6704396

CCc1ccc(cc1)C[NH+]2CCN(CC2)C(=O)c3ccncc3
Chemical ID:
6704396
Name [?]:
[4-[(4-ethylphenyl)methyl]-2,3,5,6-tetrahydropyrazin-1-yl]-(4-pyridyl)methanone
SMILES [?]:
CCc1ccc(cc1)C[NH+]2CCN(CC2)C(=O)c3ccncc3
InChi [?]:
InChI=1/C19H23N3O/c1-2-16-3-5-17(6-4-16)15-21-11-13-22(14-12-21)19(23)18-7-9-20-10-8-18/h3-10H,2,11-15H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,2,4,8,5,7,19,23,20,22,11,15,12,14,9,3,6,18,16,21,10,13,17/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:23nCCCCCCCCCN+CCNCCCOCCCNCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;s10s14;s13;d16;s16;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H24N3O+
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:-19.6505
Area:530.221
Solvation:-32.906
Coulombic:8.34811
Bond Count [?]
All:25
Single:18
Double:7
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:310.413
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:2.57
LogP (Chemaxon):2.32

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue