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Chemical ID: 7192721
Chemical ID:
7192721
Name [?]:
1-[(3-fluorophenyl)methyl]-4-(3-phenylpropyl)-2,3,5,6-tetrahydropyrazine
SMILES [?]:
c1ccc(cc1)CCC[NH+]2CC[NH+](CC2)Cc3cccc(c3)F
InChi [?]:
InChI=1/C20H25FN2/c21-20-10-4-8-19(16-20)17-23-14-12-22(13-15-23)11-5-9-18-6-2-1-3-7-18/h1-4,6-8,10,16H,5,9,11-15,17H2/p+2
InChi Info:
AuxInfo=1/1/N:1,2,6,19,8,3,5,18,7,20,9,11,15,12,14,22,16,4,17,21,23,10,13/E:(2,3)(6,7)(12,13)(14,15)/rA:23nCCCCCCCCCN+CCN+CCCCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s12;s13;s10s14;s13;s16;s17;d18;s19;d20;d17s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H27FN2+2 |
All Atoms: | 50 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -93.9134 |
Area: | 540.412 |
Solvation: | -107.424 |
Coulombic: | 108.664 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 314.44 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 3.8 |
LogP (Chemaxon): | 4.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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