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Chemical ID: 7126467
Chemical ID:
7126467
Name [?]:
1-(4-chlorophenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]-2,3,5,6-tetrahydropyrazine
SMILES [?]:
COc1ccc(cc1)C[NH+]2CCN(CC2)S(=O)(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C18H21ClN2O3S/c1-24-17-6-2-15(3-7-17)14-20-10-12-21(13-11-20)25(22,23)18-8-4-16(19)5-9-18/h2-9H,10-14H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,5,7,21,23,4,8,20,24,11,15,12,14,9,6,22,3,19,25,10,13,17,18,2,16/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23)/CRV:25.6/rA:25nCOCCCCCCCN+CCNCCSOOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;s10s14;s13;d16;d16;s16;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H22ClN2O3S+ |
All Atoms: | 47 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -21.333 |
Area: | 575.931 |
Solvation: | -35.7313 |
Coulombic: | 17.6242 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 381.898 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.0 |
LogP (Chemaxon): | 3.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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