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Chemical ID: 6713047
Chemical ID:
6713047
Name [?]:
4-[1-(4-fluorophenyl)-2,5-dioxo-pyrrolidin-3-yl]-2,3,5,6-tetrahydropyrazine-1-carbaldehyde
SMILES [?]:
c1cc(ccc1N2C(=O)CC(C2=O)[NH+]3CCN(CC3)C=O)F
InChi [?]:
InChI=1/C15H16FN3O3/c16-11-1-3-12(4-2-11)19-14(21)9-13(15(19)22)18-7-5-17(10-20)6-8-18/h1-4,10,13H,5-9H2/p+1
InChi Info:
AuxInfo=1/1/N:2,4,1,5,16,18,15,19,10,20,3,6,11,8,12,22,17,14,7,21,9,13/E:(1,2)(3,4)(5,6)(7,8)/rA:22cCCCCCCNCOCCCON+CCNCCCOF/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;s7s11;d12;s11;s14;s15;s16;s17;s14s18;s17;d20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H17FN3O3+ |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -27.4544 |
Area: | 476.097 |
Solvation: | -39.3568 |
Coulombic: | -1.67729 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 306.312 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | -0.11 |
LogP (Chemaxon): | -0.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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