ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4177462

Chemical ID:

4177462

Name [?]:

2-(4-chlorophenoxy)-1-(1-piperidyl)ethanone

SMILES [?]:

c1cc(ccc1OCC(=O)N2CCCCC2)Cl

InChi [?]:

InChI=1/C13H16ClNO2/c14-11-4-6-12(7-5-11)17-10-13(16)15-8-2-1-3-9-15/h4-7H,1-3,8-10H2

InChi Info:

AuxInfo=1/0/N:14,13,15,2,4,1,5,12,16,8,3,6,9,17,11,10,7/E:(2,3)(4,5)(6,7)(8,9)/rA:17nCCCCCCOCCONCCCCCCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s11;s12;s13;s14;s11s15;s3;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₆ClNO₂
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.34789
Area:	443.044
Solvation:	-3.72821
Coulombic:	-24.436

Bond Count [?]

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

Chemical Properties

Molecular Weight:	253.724
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.74
LogP (Chemaxon):	2.2

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

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Chemical Mix	Source	External ID	Descriptor	Value