Chemical ID: 6706463

CC[NH+]1CCN(CC1)S(=O)(=O)Cc2ccccc2
Chemical ID:
6706463
Name [?]:
1-benzylsulfonyl-4-ethyl-2,3,5,6-tetrahydropyrazine
SMILES [?]:
CC[NH+]1CCN(CC1)S(=O)(=O)Cc2ccccc2
InChi [?]:
InChI=1/C13H20N2O2S/c1-2-14-8-10-15(11-9-14)18(16,17)12-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,2,16,15,17,14,18,4,8,5,7,12,13,3,6,10,11,9/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:18.6/rA:18nCCN+CCNCCSOOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;d9;d9;s9;s12;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H21N2O2S+
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:-23.4036
Area:448.101
Solvation:-34.6061
Coulombic:25.8461
Bond Count [?]
All:19
Single:14
Double:5
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:269.384
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:1.17
LogP (Chemaxon):1.16

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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