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Chemical ID: 6712060
Chemical ID:
6712060
Name [?]:
1-cyclohexyl-4-propylsulfonyl-2,3,5,6-tetrahydropyrazine
SMILES [?]:
CCCS(=O)(=O)N1CC[NH+](CC1)C2CCCCC2
InChi [?]:
InChI=1/C13H26N2O2S/c1-2-12-18(16,17)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h13H,2-12H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,2,16,15,17,14,18,9,11,8,12,3,13,10,7,5,6,4/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:18.6/rA:18nCCCSOONCCN+CCCCCCCC/rB:s1;s2;s3;d4;d4;s4;s7;s8;s9;s10;s7s11;s10;s13;s14;s15;s16;s13s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H27N2O2S+ |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -19.7993 |
Area: | 459.234 |
Solvation: | -31.2802 |
Coulombic: | 24.2138 |
Bond Count [?]
All: | 19 |
Single: | 17 |
Double: | 2 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 275.432 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.84 |
LogP (Chemaxon): | 1.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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