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Chemical ID: 6712061
Chemical ID:
6712061
Name [?]:
1-cyclopentyl-4-propylsulfonyl-2,3,5,6-tetrahydropyrazine
SMILES [?]:
CCCS(=O)(=O)N1CC[NH+](CC1)C2CCCC2
InChi [?]:
InChI=1/C12H24N2O2S/c1-2-11-17(15,16)14-9-7-13(8-10-14)12-5-3-4-6-12/h12H,2-11H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,2,15,16,14,17,9,11,8,12,3,13,10,7,5,6,4/E:(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:17.6/rA:17nCCCSOONCCN+CCCCCCC/rB:s1;s2;s3;d4;d4;s4;s7;s8;s9;s10;s7s11;s10;s13;s14;s15;s13s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H25N2O2S+ |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -20.2585 |
Area: | 443.168 |
Solvation: | -31.3377 |
Coulombic: | 24.4538 |
Bond Count [?]
All: | 18 |
Single: | 16 |
Double: | 2 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 261.405 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.28 |
LogP (Chemaxon): | 1.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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