Chemical ID: 6700959

CC[NH+]1CC[NH+](CC1)C2CC(=O)N(C2=O)c3ccc(cc3)F
Chemical ID:
6700959
Name [?]:
3-(4-ethyl-2,3,5,6-tetrahydropyrazin-1-yl)-1-(4-fluorophenyl)-pyrrolidine-2,5-dione
SMILES [?]:
CC[NH+]1CC[NH+](CC1)C2CC(=O)N(C2=O)c3ccc(cc3)F
InChi [?]:
InChI=1/C16H20FN3O2/c1-2-18-7-9-19(10-8-18)14-11-15(21)20(16(14)22)13-5-3-12(17)4-6-13/h3-6,14H,2,7-11H2,1H3/p+2
InChi Info:
AuxInfo=1/1/N:1,2,18,20,17,21,4,8,5,7,10,19,16,9,11,14,22,3,6,13,12,15/E:(3,4)(5,6)(7,8)(9,10)/rA:22cCCN+CCN+CCCCCONCOCCCCCCF/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;s9;s10;d11;s11;s9s13;d14;s13;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H22FN3O2+2
All Atoms:22
Heavy Atoms:22
Chiral Atoms:1
ZAP Information [?]
Total:-100.644
Area:485.025
Solvation:-112.769
Coulombic:96.7919
Bond Count [?]
All:24
Single:19
Double:5
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:307.363
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:0.76
LogP (Chemaxon):1.13

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Descriptor Annotations

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