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Chemical ID: 6915360
Chemical ID:
6915360
Name [?]:
5-(1-cyclohexenyl)-1,5-dimethyl-3-oxo-pyrimidine-2,4,6-trione
SMILES [?]:
CC1(C(=O)N(C(=O)[N+](=O)C1=O)C)C2=CCCCC2
InChi [?]:
InChI=1/C12H15N2O4/c1-12(8-6-4-3-5-7-8)9(15)13(2)11(17)14(18)10(12)16/h6H,3-5,7H2,1-2H3/q+1
InChi Info:
AuxInfo=1/0/N:1,12,16,15,17,14,18,13,3,10,6,2,5,8,4,11,7,9/CRV:14+1/rA:18cCCCONCON+OCOCCCCCCC/rB:s1;s2;d3;s3;s5;d6;s6;d8;s2s8;d10;s5;s2;d13;s14;s15;s16;s13s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15N2O4+ |
All Atoms: | 33 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -20.5714 |
Area: | 400.316 |
Solvation: | -30.5793 |
Coulombic: | -3.70189 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 251.259 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 1.74 |
LogP (Chemaxon): | -1.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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