ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7249917

Chemical ID:

7249917

Name [?]:

(2,6-dimethylmorpholin-4-yl)-(6-methyl-4,5,6,7-tetrahydrobenzothiophen-3-yl)-methanone

SMILES [?]:

CC1CCc2c(csc2C1)C(=O)N3CC(OC(C3)C)C

InChi [?]:

InChI=1/C16H23NO2S/c1-10-4-5-13-14(9-20-15(13)6-10)16(18)17-7-11(2)19-12(3)8-17/h9-12H,4-8H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,19,20,3,4,10,18,14,7,2,17,15,5,6,9,11,13,12,16,8/E:(2,3)(7,8)(11,12)/rA:20cCCCCCCCSCCCONCCOCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d5s8;s2s9;s6;d11;s11;s13;s14;s15;s16;s13s17;s17;s15;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₃NO₂S
All Atoms:	43
Heavy Atoms:	20
Chiral Atoms:	3

ZAP Information [?]

Total:	9.32934
Area:	476.816
Solvation:	-2.59107
Coulombic:	-26.527

Bond Count [?]

All:	22
Single:	19
Double:	3
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	293.425
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.32
LogP (Chemaxon):	2.5

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value