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Chemical ID: 7120984
Chemical ID:
7120984
Name [?]:
1-(1-cyclohex-3-enylmethyl)-4-[(3-fluorophenyl)methyl]-2,3,5,6-tetrahydropyrazine
SMILES [?]:
c1cc(cc(c1)F)C[NH+]2CC[NH+](CC2)CC3CCC=CC3
InChi [?]:
InChI=1/C18H25FN2/c19-18-8-4-7-17(13-18)15-21-11-9-20(10-12-21)14-16-5-2-1-3-6-16/h1-2,4,7-8,13,16H,3,5-6,9-12,14-15H2/p+2
InChi Info:
AuxInfo=1/1/N:19,20,18,1,21,17,2,6,11,13,10,14,4,15,8,16,3,5,7,12,9/E:(9,10)(11,12)/rA:21cCCCCCCFCN+CCN+CCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;s10;s11;s12;s9s13;s12;s15;s16;s17;s18;d19;s16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H27FN2+2 |
All Atoms: | 48 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -94.1383 |
Area: | 491.276 |
Solvation: | -106.42 |
Coulombic: | 108.86 |
Bond Count [?]
All: | 23 |
Single: | 19 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 290.419 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 3.51 |
LogP (Chemaxon): | 3.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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