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Chemical ID: 6704447
Chemical ID:
6704447
Name [?]:
3-methyl-1-[4-(1H-pyridin-5-ylmethyl)-2,3,5,6-tetrahydropyrazin-1-yl]-butan-1-one
SMILES [?]:
CC(C)CC(=O)N1CC[NH+](CC1)Cc2ccc[nH+]c2
InChi [?]:
InChI=1/C15H23N3O/c1-13(2)10-15(19)18-8-6-17(7-9-18)12-14-4-3-5-16-11-14/h3-5,11,13H,6-10,12H2,1-2H3/p+2
InChi Info:
AuxInfo=1/1/N:1,3,16,15,17,9,11,8,12,4,19,13,2,14,5,18,10,7,6/E:(1,2)(6,7)(8,9)/rA:19nCCCCCONCCN+CCCCCCCN+C/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: | C15H25N3O+2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -89.1032 |
Area: | 467.13 |
Solvation: | -100.781 |
Coulombic: | 63.4738 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 263.379 |
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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