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Chemical ID: 6843524
Chemical ID:
6843524
Name [?]:
ethyl 4-(4-methyl-2,3,5,6-tetrahydropyrazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate
SMILES [?]:
CCOC(=O)c1cnc2c(c1N3CC[NH+](CC3)C)cccc2C(F)(F)F
InChi [?]:
InChI=1/C18H20F3N3O2/c1-3-26-17(25)13-11-22-15-12(5-4-6-14(15)18(19,20)21)16(13)24-9-7-23(2)8-10-24/h4-6,11H,3,7-10H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,18,2,20,19,21,14,16,13,17,7,10,6,22,9,11,4,23,24,25,26,8,15,12,5,3/E:(7,8)(9,10)(19,20,21)/rA:26nCCOCOCCNCCCNCCN+CCCCCCCCFFF/rB:s1;s2;s3;d4;s4;s6;d7;s8;s9;d6s10;s11;s12;s13;s14;s15;s12s16;s15;d10;s19;d20;d9s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21F3N3O2+ |
All Atoms: | 47 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -21.9514 |
Area: | 523.84 |
Solvation: | -35.0474 |
Coulombic: | -17.8471 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 368.374 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.26 |
LogP (Chemaxon): | 2.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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