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Chemical ID: 6712061

Chemical ID:

6712061

Name [?]:

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

SMILES [?]:

CCCS(=O)(=O)N1CC[NH+](CC1)C2CCCC2

InChi [?]:

InChI=1/C12H24N2O2S/c1-2-11-17(15,16)14-9-7-13(8-10-14)12-5-3-4-6-12/h12H,2-11H2,1H3/p+1

InChi Info:

AuxInfo=1/1/N:1,2,15,16,14,17,9,11,8,12,3,13,10,7,5,6,4/E:(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:17.6/rA:17nCCCSOONCCN+CCCCCCC/rB:s1;s2;s3;d4;d4;s4;s7;s8;s9;s10;s7s11;s10;s13;s14;s15;s13s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₂₅N₂O₂S+
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	-20.2585
Area:	443.168
Solvation:	-31.3377
Coulombic:	24.4538

Bond Count [?]

All:	18
Single:	16
Double:	2
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	261.405
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	1.28
LogP (Chemaxon):	1.04

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