ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6391318

Chemical ID:

6391318

Name [?]:

1-(2,6-dimethyl-1-piperidyl)-3-(4-methoxyphenyl)-propan-1-one

SMILES [?]:

CC1CCCC(N1C(=O)CCc2ccc(cc2)OC)C

InChi [?]:

InChI=1/C17H25NO2/c1-13-5-4-6-14(2)18(13)17(19)12-9-15-7-10-16(20-3)11-8-15/h7-8,10-11,13-14H,4-6,9,12H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,20,19,4,3,5,13,17,11,14,16,10,2,6,12,15,8,7,9,18/E:(1,2)(5,6)(7,8)(10,11)(13,14)/rA:20cCCCCCCNCOCCCCCCCCOCC/rB:s1;s2;s3;s4;s5;s2s6;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s15;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₅NO₂
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	2

ZAP Information [?]

Total:	8.85533
Area:	476.541
Solvation:	-3.05819
Coulombic:	-24.0299

Bond Count [?]

All:	21
Single:	17
Double:	4
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	275.386
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.25
LogP (Chemaxon):	3.0

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