ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6178760

Chemical ID:

6178760

Name [?]:

1-(4-benzylpiperazin-1-yl)-2-chloro-ethanone

SMILES [?]:

c1ccc(cc1)CN2CCN(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

InChi Info:

AuxInfo=1/0/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:17nCCCCCCCNCCNCCCOCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;d14;s14;s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₇ClN₂O
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.89709
Area:	440.151
Solvation:	-3.10667
Coulombic:	-21.6042

Bond Count [?]

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

Chemical Properties

Molecular Weight:	252.74
H-Bond Donors:	0
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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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value