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Chemical ID: 6712060

Chemical ID:

6712060

Name [?]:

1-cyclohexyl-4-propylsulfonyl-2,3,5,6-tetrahydropyrazine

SMILES [?]:

CCCS(=O)(=O)N1CC[NH+](CC1)C2CCCCC2

InChi [?]:

InChI=1/C13H26N2O2S/c1-2-12-18(16,17)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h13H,2-12H2,1H3/p+1

InChi Info:

AuxInfo=1/1/N:1,2,16,15,17,14,18,9,11,8,12,3,13,10,7,5,6,4/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:18.6/rA:18nCCCSOONCCN+CCCCCCCC/rB:s1;s2;s3;d4;d4;s4;s7;s8;s9;s10;s7s11;s10;s13;s14;s15;s16;s13s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-19.7993
Area:	459.234
Solvation:	-31.2802
Coulombic:	24.2138

Bond Count [?]

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

Chemical Properties

Molecular Weight:	275.432
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	1.84
LogP (Chemaxon):	1.44

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