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Chemical ID: 6704396
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
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Experimental Annotations
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Descriptor Annotations
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