Chemical ID: 6704447

CC(C)CC(=O)N1CC[NH+](CC1)Cc2ccc[nH+]c2
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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