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Chemical ID: 4701856
Chemical ID:
4701856
Name [?]:
5-[2-(3,4-dichlorophenyl)-2-oxo-ethyl]-1,3-dimethyl-hexahydropyrimidine-2,4,6-trione
SMILES [?]:
CN1C(=O)C(C(=O)N(C1=O)C)CC(=O)c2ccc(c(c2)Cl)Cl
InChi [?]:
InChI=1/C14H12Cl2N2O4/c1-17-12(20)8(13(21)18(2)14(17)22)6-11(19)7-3-4-9(15)10(16)5-7/h3-5,8H,6H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,11,16,17,20,12,15,5,18,19,13,3,6,9,22,21,2,8,14,4,7,10/E:(1,2)(12,13)(17,18)(20,21)/rA:22nCNCOCCONCOCCCOCCCCCCClCl/rB:s1;s2;d3;s3;s5;d6;s6;s2s8;d9;s8;s5;s12;d13;s13;s15;d16;s17;d18;d15s19;s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H12Cl2N2O4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.56782 |
Area: | 512.104 |
Solvation: | -4.23479 |
Coulombic: | -48.6871 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 343.162 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 1.17 |
LogP (Chemaxon): | 1.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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