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Chemical ID: 4118819

Chemical ID:

4118819

Name [?]:

4-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidine

SMILES [?]:

CS(=O)(=O)c1ccc(cc1)c2nc(on2)C3CCNCC3

InChi [?]:

InChI=1/C14H17N3O3S/c1-21(18,19)12-4-2-10(3-5-12)13-16-14(20-17-13)11-6-8-15-9-7-11/h2-5,11,15H,6-9H2,1H3

InChi Info:

AuxInfo=1/0/N:1,7,9,6,10,17,21,18,20,8,16,5,11,13,19,12,15,3,4,14,2/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:21.6/rA:21nCSOOCCCCCCCNCONCCCNCC/rB:s1;d2;d2;s2;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d11s14;s13;s16;s17;s18;s19;s16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₇N₃O₃S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.8837
Area:	495.551
Solvation:	-3.50508
Coulombic:	-22.5709

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	307.369
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	1.73
LogP (Chemaxon):	0.85

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