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Chemical ID: 5679438
Chemical ID:
5679438
Name [?]:
1-(4-fluorophenyl)-4-(4-phenyl-2,3,5,6-tetrahydropyrazin-1-yl)-butan-1-one
SMILES [?]:
c1ccc(cc1)N2CC[NH+](CC2)CCCC(=O)c3ccc(cc3)F
InChi [?]:
InChI=1/C20H23FN2O/c21-18-10-8-17(9-11-18)20(24)7-4-12-22-13-15-23(16-14-22)19-5-2-1-3-6-19/h1-3,5-6,8-11H,4,7,12-16H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,14,3,5,15,19,23,20,22,13,9,11,8,12,18,21,4,16,24,10,7,17/E:(2,3)(5,6)(8,9)(10,11)(13,14)(15,16)/rA:24nCCCCCCNCCN+CCCCCCOCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s7s11;s10;s13;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H24FN2O+ |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -20.3071 |
Area: | 550.07 |
Solvation: | -34.0589 |
Coulombic: | 11.1812 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 327.416 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.87 |
LogP (Chemaxon): | 3.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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