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Chemical ID: 6832404
Chemical ID:
6832404
Name [?]:
N-[2-(4-methyl-2,3,5,6-tetrahydropyrazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide
SMILES [?]:
CC(=O)Nc1cc(ccc1N2CC[NH+](CC2)C)C(F)(F)F
InChi [?]:
InChI=1/C14H18F3N3O/c1-10(21)18-12-9-11(14(15,16)17)3-4-13(12)20-7-5-19(2)6-8-20/h3-4,9H,5-8H2,1-2H3,(H,18,21)/p+1
InChi Info:
AuxInfo=1/1/N:1,17,8,9,13,15,12,16,6,2,7,5,10,18,19,20,21,4,14,11,3/E:(5,6)(7,8)(15,16,17)/rA:21nCCONCCCCCCNCCN+CCCCFFF/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s10;s11;s12;s13;s14;s11s15;s14;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H19F3N3O+ |
All Atoms: | 40 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -23.7737 |
Area: | 462.021 |
Solvation: | -35.3242 |
Coulombic: | -12.4772 |
Bond Count [?]
All: | 22 |
Single: | 18 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 302.315 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.05 |
LogP (Chemaxon): | 2.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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