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Chemical ID: 4544744
Chemical ID:
4544744
Name [?]:
1-(4-fluorophenyl)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylene]hexahydropyrimidine-2,4,6-trione
SMILES [?]:
c1cc(n(c1)c2ccc(cc2)O)C=C3C(=O)NC(=O)N(C3=O)c4ccc(cc4)F
InChi [?]:
InChI=1/C21H14FN3O4/c22-13-3-5-15(6-4-13)25-20(28)18(19(27)23-21(25)29)12-16-2-1-11-24(16)14-7-9-17(26)10-8-14/h1-12,26H,(H,23,27,29)
InChi Info:
AuxInfo=1/1/N:1,2,25,27,24,28,7,11,8,10,5,13,26,6,23,3,9,14,15,21,18,29,17,4,20,12,16,22,19/E:(3,4)(5,6)(7,8)(9,10)/rA:29nCCCNCCCCCCCOCCCONCONCOCCCCCCF/rB:s1;d2;s3;d1s4;s4;s6;d7;s8;d9;d6s10;s9;s3;w13;s14;d15;s15;s17;d18;s18;s14s20;d21;s20;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14FN3O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.53216 |
Area: | 550.215 |
Solvation: | -5.22322 |
Coulombic: | -71.5421 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 391.352 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.83 |
LogP (Chemaxon): | 2.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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