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Chemical ID: 5567188
Chemical ID:
5567188
Name [?]:
4-ethoxy-4-oxo-3-(1,3,4-trimethyl-2,6-dioxo-pyrimidin-5-yl)-butanoic acid
SMILES [?]:
CCOC(=O)C(CC(=O)O)c1c(n(c(=O)n(c1=O)C)C)C
InChi [?]:
InChI=1/C13H18N2O6/c1-5-21-12(19)8(6-9(16)17)10-7(2)14(3)13(20)15(4)11(10)18/h8H,5-6H2,1-4H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,21,20,19,2,7,12,6,8,11,17,4,14,13,16,9,10,18,5,15,3/E:(16,17)/rA:21cCCOCOCCCOOCCNCONCOCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s8;s6;d11;s12;s13;d14;s14;s11s16;d17;s16;s13;s12;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18N2O6 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.26426 |
Area: | 470.199 |
Solvation: | -4.49072 |
Coulombic: | -74.7117 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 298.292 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | -0.93 |
LogP (Chemaxon): | -0.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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