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Chemical ID: 7176551

Chemical ID:

7176551

Name [?]:

1-(4-benzyl-2,3,5,6-tetrahydropyrazin-1-yl)-2-chloro-ethanone

SMILES [?]:

c1ccc(cc1)C[NH+]2CCN(CC2)C(=O)CCl

InChi [?]:

InChI=1/C13H17ClN2O/c14-10-13(17)16-8-6-15(7-9-16)11-12-4-2-1-3-5-12/h1-5H,6-11H2/p+1

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,9,13,10,12,16,7,4,14,17,8,11,15/E:(2,3)(4,5)(6,7)(8,9)/rA:17nCCCCCCCN+CCNCCCOCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;d14;s14;s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₈ClN₂O+
All Atoms:	35
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	-22.5244
Area:	439.594
Solvation:	-33.5142
Coulombic:	14.8848

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	253.748
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	1.44
LogP (Chemaxon):	1.63

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