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Chemical ID: 7133191

Chemical ID:

7133191

Name [?]:

1-ethylsulfonyl-4-(4-methyl-3,4,5,6-tetrahydro-2H-pyridin-1-yl)-piperidine

SMILES [?]:

CCS(=O)(=O)N1CCC(CC1)[NH+]2CCC(CC2)C

InChi [?]:

InChI=1/C13H26N2O2S/c1-3-18(16,17)15-10-6-13(7-11-15)14-8-4-12(2)5-9-14/h12-13H,3-11H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,18,2,14,16,8,10,13,17,7,11,15,9,12,6,4,5,3/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:18.6/rA:18nCCSOONCCCCCN+CCCCCC/rB:s1;s2;d3;d3;s3;s6;s7;s8;s9;s6s10;s9;s12;s13;s14;s15;s12s16;s15;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₂₇N₂O₂S+
All Atoms:	45
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	-19.711
Area:	454.603
Solvation:	-31.0761
Coulombic:	24.025

Bond Count [?]

All:	19
Single:	17
Double:	2
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	275.432
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	1.78
LogP (Chemaxon):	0.61

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value