ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5409447

Chemical ID:

5409447

Name [?]:

2-(2,6-dimethylmorpholin-4-yl)-1-(2-thienyl)ethanone

SMILES [?]:

CC1CN(CC(O1)C)CC(=O)c2cccs2

InChi [?]:

InChI=1/C12H17NO2S/c1-9-6-13(7-10(2)15-9)8-11(14)12-4-3-5-16-12/h3-5,9-10H,6-8H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,8,14,13,15,3,5,9,2,6,10,12,4,11,7,16/E:(1,2)(6,7)(9,10)/rA:16cCCCNCCOCCCOCCCCS/rB:s1;s2;s3;s4;s5;s2s6;s6;s4;s9;d10;s10;d12;s13;d14;s12s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₇NO₂S
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	2

ZAP Information [?]

Total:	6.98295
Area:	421.45
Solvation:	-3.55329
Coulombic:	-21.7212

Bond Count [?]

All:	17
Single:	14
Double:	3
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	239.335
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	0.93
LogP (Chemaxon):	1.12

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