ChemDB: Chemical Search
Download
Chemical ID: 6700959
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 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|