ChemicalDetail: Details for an Individual Chemical

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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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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value