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Chemical ID: 5404795
Chemical ID:
5404795
Name [?]:
5,5-diethylpyrimidine-2,4,6-trione
SMILES [?]:
CCC1(C(=O)NC(=O)[N-]C1=O)CC
InChi [?]:
InChI=1/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)/p-1
InChi Info:
AuxInfo=1/5/N:1,13,2,12,4,10,7,3,6,9,5,11,8/E:(1,2)(3,4)(5,6)(9,10)(11,12)/rA:13nCCCCONCON-COCC/rB:s1;s2;s3;d4;s4;s6;d7;s7;s3s9;d10;s3;s12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H11N2O3- |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -24.5514 |
Area: | 327.019 |
Solvation: | -32.7269 |
Coulombic: | -17.0269 |
Bond Count [?]
All: | 13 |
Single: | 10 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 183.185 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.22 |
LogP (Chemaxon): | 0.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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