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Chemical ID: 7151939
Chemical ID:
7151939
Name [?]:
2,4,6-trioxo-1-(p-tolyl)hexahydropyrimidine-5-carbaldehyde
SMILES [?]:
Cc1ccc(cc1)N2C(=O)C(C(=O)NC2=O)C=O
InChi [?]:
InChI=1/C12H10N2O4/c1-7-2-4-8(5-3-7)14-11(17)9(6-15)10(16)13-12(14)18/h2-6,9H,1H3,(H,13,16,18)
InChi Info:
AuxInfo=1/1/N:1,3,7,4,6,17,2,5,11,12,9,15,14,8,18,13,10,16/E:(2,3)(4,5)/rA:18cCCCCCCCNCOCCONCOCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;d12;s12;s8s14;d15;s11;d17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H10N2O4 |
All Atoms: | 28 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.50457 |
Area: | 413.513 |
Solvation: | -4.83325 |
Coulombic: | -49.94 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 246.219 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 0.27 |
LogP (Chemaxon): | 0.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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