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Chemical ID: 6700491
Chemical ID:
6700491
Name [?]:
1-(4-fluorophenyl)-3-(4-methyl-2,3,5,6-tetrahydropyrazin-1-yl)-pyrrolidine-2,5-dione
SMILES [?]:
C[NH+]1CC[NH+](CC1)C2CC(=O)N(C2=O)c3ccc(cc3)F
InChi [?]:
InChI=1/C15H18FN3O2/c1-17-6-8-18(9-7-17)13-10-14(20)19(15(13)21)12-4-2-11(16)3-5-12/h2-5,13H,6-10H2,1H3/p+2
InChi Info:
AuxInfo=1/1/N:1,17,19,16,20,3,7,4,6,9,18,15,8,10,13,21,2,5,12,11,14/E:(2,3)(4,5)(6,7)(8,9)/rA:21cCN+CCN+CCCCCONCOCCCCCCF/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;s9;d10;s10;s8s12;d13;s12;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H20FN3O2+2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -102.608 |
Area: | 460.427 |
Solvation: | -114.119 |
Coulombic: | 97.5696 |
Bond Count [?]
All: | 23 |
Single: | 18 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 293.337 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 0.34 |
LogP (Chemaxon): | 0.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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