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Chemical ID: 7174033
Chemical ID:
7174033
Name [?]:
1-[(4-fluorophenyl)methyl]-4-(4-methylcyclohexyl)-2,3,5,6-tetrahydropyrazine
SMILES [?]:
CC1CCC(CC1)[NH+]2CC[NH+](CC2)Cc3ccc(cc3)F
InChi [?]:
InChI=1/C18H27FN2/c1-15-2-8-18(9-3-15)21-12-10-20(11-13-21)14-16-4-6-17(19)7-5-16/h4-7,15,18H,2-3,8-14H2,1H3/p+2
InChi Info:
AuxInfo=1/1/N:1,3,7,16,20,17,19,4,6,10,12,9,13,14,2,15,18,5,21,11,8/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:21nCCCCCCCN+CCN+CCCCCCCCCF/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;s9;s10;s11;s8s12;s11;s14;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H29FN2+2 |
All Atoms: | 50 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -93.3591 |
Area: | 486.757 |
Solvation: | -105.528 |
Coulombic: | 108.649 |
Bond Count [?]
All: | 23 |
Single: | 20 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 292.435 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 3.91 |
LogP (Chemaxon): | 3.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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