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Chemical ID: 5227065
Chemical ID:
5227065
Name [?]:
5-(3,5-dioxo-4-phenyl-1,2,4-triazolidin-1-yl)-1,3-dimethyl-pyrimidine-2,4-dione
SMILES [?]:
Cn1cc(c(=O)n(c1=O)C)n2c(=O)n(c(=O)[nH]2)c3ccccc3
InChi [?]:
InChI=1/C14H13N5O4/c1-16-8-10(11(20)17(2)13(16)22)19-14(23)18(12(21)15-19)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,15,21)
InChi Info:
AuxInfo=1/1/N:1,10,21,20,22,19,23,3,18,4,5,15,8,12,17,2,7,14,11,6,16,9,13/E:(4,5)(6,7)/rA:23nCNCCCONCOCNCONCONCCCCCC/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s7;s4;s11;d12;s12;s14;d15;s11s15;s14;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13N5O4 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.65348 |
Area: | 477.98 |
Solvation: | -2.29602 |
Coulombic: | -79.7614 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 315.284 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | -0.09 |
LogP (Chemaxon): | 1.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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