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Chemical ID: 5710043
Chemical ID:
5710043
Name [?]:
5-[(4-benzyloxyphenyl)methylene]-1-(2-fluorophenyl)-2-hydroxy-pyrimidine-4,6-dione
SMILES [?]:
c1ccc(cc1)COc2ccc(cc2)C=C3C(=O)N=C(N(C3=O)c4ccccc4F)O
InChi [?]:
InChI=1/C24H17FN2O4/c25-20-8-4-5-9-21(20)27-23(29)19(22(28)26-24(27)30)14-16-10-12-18(13-11-16)31-15-17-6-2-1-3-7-17/h1-14H,15H2,(H,26,28,30)
InChi Info:
AuxInfo=1/1/N:1,2,6,27,26,3,5,28,25,11,13,10,14,15,7,12,4,9,16,29,24,17,22,20,30,19,21,18,23,31,8/E:(2,3)(6,7)(10,11)(12,13)/rA:31nCCCCCCCOCCCCCCCCCONCNCOCCCCCCFO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s12;w15;s16;d17;s17;d19;s20;s16s21;d22;s21;s24;d25;s26;d27;d24s28;s29;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H17FN2O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2709 |
Area: | 623.244 |
Solvation: | -5.31022 |
Coulombic: | -63.4013 |
Bond Count [?]
All: | 34 |
Single: | 21 |
Double: | 13 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 416.401 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.49 |
LogP (Chemaxon): | 4.77 |
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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