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Chemical ID: 7219831
Chemical ID:
7219831
Name [?]:
1-[(2-chloro-4-fluoro-phenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-2,3,5,6-tetrahydropyrazine
SMILES [?]:
Cn1cc(cn1)S(=O)(=O)N2CC[NH+](CC2)Cc3ccc(cc3Cl)F
InChi [?]:
InChI=1/C15H18ClFN4O2S/c1-19-11-14(9-18-19)24(22,23)21-6-4-20(5-7-21)10-12-2-3-13(17)8-15(12)16/h2-3,8-9,11H,4-7,10H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,18,19,12,14,11,15,21,5,16,3,17,20,4,22,23,24,6,2,13,10,8,9,7/E:(4,5)(6,7)(22,23)/CRV:24.6/rA:24nCNCCCNSOONCCN+CCCCCCCCCClF/rB:s1;s2;d3;s4;s2d5;s4;d7;d7;s7;s10;s11;s12;s13;s10s14;s13;s16;s17;d18;s19;d20;d17s21;s22;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H19ClFN4O2S+ |
All Atoms: | 43 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -21.6266 |
Area: | 542.847 |
Solvation: | -35.1978 |
Coulombic: | 19.4367 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 373.854 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.74 |
LogP (Chemaxon): | 1.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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