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Chemical ID: 6706463
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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