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Chemical ID: 6708828

Chemical ID:

6708828

Name [?]:

1-ethylsulfonyl-4-(3-pyridylmethyl)-2,3,5,6-tetrahydropyrazine

SMILES [?]:

CCS(=O)(=O)N1CC[NH+](CC1)Cc2cccnc2

InChi [?]:

InChI=1/C12H19N3O2S/c1-2-18(16,17)15-8-6-14(7-9-15)11-12-4-3-5-13-10-12/h3-5,10H,2,6-9,11H2,1H3/p+1

InChi Info:

AuxInfo=1/1/N:1,2,15,14,16,8,10,7,11,18,12,13,17,9,6,4,5,3/E:(6,7)(8,9)(16,17)/CRV:18.6/rA:18nCCSOONCCN+CCCCCCCNC/rB:s1;s2;d3;d3;s3;s6;s7;s8;s9;s6s10;s9;s12;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₂₀N₃O₂S+
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	-22.7506
Area:	447.721
Solvation:	-33.9436
Coulombic:	23.2152

Bond Count [?]

All:	19
Single:	14
Double:	5
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	270.372
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	0.12
LogP (Chemaxon):	-0.15

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