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Chemical ID: 6693931
Chemical ID:
6693931
Name [?]:
5-nitrohexahydropyrimidine-2,4,6-trione
SMILES [?]:
C1(C(=O)NC(=O)NC1=O)N(=O)=O
InChi [?]:
InChI=1/C4H3N3O5/c8-2-1(7(11)12)3(9)6-4(10)5-2/h1H,(H2,5,6,8,9,10)
InChi Info:
AuxInfo=1/1/N:1,2,8,5,4,7,10,3,9,6,11,12/E:(2,3)(5,6)(8,9)(11,12)/CRV:7.5/rA:12nCCONCONCONOO/rB:s1;d2;s2;s4;d5;s5;s1s7;d8;s1;d10;d10;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C4H3N3O5 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -2.26651 |
Area: | 304.15 |
Solvation: | -9.87027 |
Coulombic: | -57.766 |
Bond Count [?]
All: | 12 |
Single: | 7 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 173.084 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | -1.77 |
LogP (Chemaxon): | -1.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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