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Chemical ID: 6706879
Chemical ID:
6706879
Name [?]:
3-methyl-1-[4-(4-pyridylmethyl)-2,3,5,6-tetrahydropyrazin-1-yl]-butan-1-one
SMILES [?]:
CC(C)CC(=O)N1CC[NH+](CC1)Cc2ccncc2
InChi [?]:
InChI=1/C15H23N3O/c1-13(2)11-15(19)18-9-7-17(8-10-18)12-14-3-5-16-6-4-14/h3-6,13H,7-12H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,15,19,16,18,9,11,8,12,4,13,2,14,5,17,10,7,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:19nCCCCCONCCN+CCCCCCNCC/rB:s1;s2;s2;s4;d5;s5;s7;s8;s9;s10;s7s11;s10;s13;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H24N3O+ |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -21.9927 |
Area: | 467.19 |
Solvation: | -33.6725 |
Coulombic: | 11.8847 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 262.371 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.28 |
LogP (Chemaxon): | 1.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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