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Chemical ID: 7220193
Chemical ID:
7220193
Name [?]:
1-(1-ethylpyrazol-4-yl)sulfonyl-4-[(2-fluorophenyl)methyl]-2,3,5,6-tetrahydropyrazine
SMILES [?]:
CCn1cc(cn1)S(=O)(=O)N2CC[NH+](CC2)Cc3ccccc3F
InChi [?]:
InChI=1/C16H21FN4O2S/c1-2-20-13-15(11-18-20)24(22,23)21-9-7-19(8-10-21)12-14-5-3-4-6-16(14)17/h3-6,11,13H,2,7-10,12H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,2,20,21,19,22,13,15,12,16,6,17,4,18,5,23,24,7,14,3,11,9,10,8/E:(7,8)(9,10)(22,23)/CRV:24.6/rA:24nCCNCCCNSOONCCN+CCCCCCCCCF/rB:s1;s2;s3;d4;s5;s3d6;s5;d8;d8;s8;s11;s12;s13;s14;s11s15;s14;s17;s18;d19;s20;d21;d18s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H22FN4O2S+ |
All Atoms: | 46 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -20.0387 |
Area: | 538.685 |
Solvation: | -33.5058 |
Coulombic: | 16.2587 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 353.436 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.54 |
LogP (Chemaxon): | 1.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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