ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7025172

Chemical ID:

7025172

Name [?]:

2-(3-methylphenoxy)-1-(3-methyl-1-piperidyl)-ethanone

SMILES [?]:

Cc1cccc(c1)OCC(=O)N2CCCC(C2)C

InChi [?]:

InChI=1/C15H21NO2/c1-12-5-3-7-14(9-12)18-11-15(17)16-8-4-6-13(2)10-16/h3,5,7,9,13H,4,6,8,10-11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,18,4,14,3,15,5,13,7,17,9,2,16,6,10,12,11,8/rA:18cCCCCCCCOCCONCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;s13;s14;s15;s12s16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₁NO₂
All Atoms:	39
Heavy Atoms:	18
Chiral Atoms:	1

ZAP Information [?]

Total:	7.5901
Area:	450.251
Solvation:	-3.66618
Coulombic:	-24.7644

Bond Count [?]

All:	19
Single:	15
Double:	4
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	247.333
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.85
LogP (Chemaxon):	2.56

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