Chemical ID: 5567188

CCOC(=O)C(CC(=O)O)c1c(n(c(=O)n(c1=O)C)C)C
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

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