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Chemical ID: 7123803
Chemical ID:
7123803
Name [?]:
1-benzylsulfonyl-4-cyclohexyl-2,3,5,6-tetrahydropyrazine
SMILES [?]:
c1ccc(cc1)CS(=O)(=O)N2CC[NH+](CC2)C3CCCCC3
InChi [?]:
InChI=1/C17H26N2O2S/c20-22(21,15-16-7-3-1-4-8-16)19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1,3-4,7-8,17H,2,5-6,9-15H2/p+1
InChi Info:
AuxInfo=1/1/N:1,20,2,6,19,21,3,5,18,22,13,15,12,16,7,4,17,14,11,9,10,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(20,21)/CRV:22.6/rA:22nCCCCCCCSOONCCN+CCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;d8;s8;s11;s12;s13;s14;s11s15;s14;s17;s18;s19;s20;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H27N2O2S+ |
All Atoms: | 49 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -19.0986 |
Area: | 514.65 |
Solvation: | -31.9649 |
Coulombic: | 22.9851 |
Bond Count [?]
All: | 24 |
Single: | 19 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 323.475 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.57 |
LogP (Chemaxon): | 2.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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