Chemical ID: 6843524

CCOC(=O)c1cnc2c(c1N3CC[NH+](CC3)C)cccc2C(F)(F)F
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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Descriptor Annotations

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