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Chemical ID: 5746357
Chemical ID:
5746357
Name [?]:
3-(3-chloro-4-methyl-phenyl)-5-[(3,5-dichloro-4-hydroxy-phenyl)methylene]-6-hydroxy-pyrimidine-2,4-dione
SMILES [?]:
Cc1ccc(cc1Cl)N2C(=O)C(=Cc3cc(c(c(c3)Cl)O)Cl)C(=NC2=O)O
InChi [?]:
InChI=1/C18H11Cl3N2O4/c1-8-2-3-10(7-12(8)19)23-17(26)11(16(25)22-18(23)27)4-9-5-13(20)15(24)14(21)6-9/h2-7,24H,1H3,(H,22,25,27)
InChi Info:
AuxInfo=1/1/N:1,3,4,13,15,19,6,2,14,5,12,7,16,18,17,23,10,25,8,22,20,24,9,21,27,11,26/E:(5,6)(13,14)(20,21)/rA:27nCCCCCCCClNCOCCCCCCCCClOClCNCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s17;s16;s12;d23;s9s24;d25;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H11Cl3N2O4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0651 |
Area: | 594.565 |
Solvation: | -3.79903 |
Coulombic: | -68.2059 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 425.649 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.07 |
LogP (Chemaxon): | 4.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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