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Chemical ID: 5817707
Chemical ID:
5817707
Name [?]:
5-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-phenyl]methylene]hexahydropyrimidine-2,4,6-trione
SMILES [?]:
COc1cc(ccc1OCc2ccc(cc2)F)C=C3C(=O)NC(=O)NC3=O
InChi [?]:
InChI=1/C19H15FN2O5/c1-26-16-9-12(8-14-17(23)21-19(25)22-18(14)24)4-7-15(16)27-10-11-2-5-13(20)6-3-11/h2-9H,10H2,1H3,(H2,21,22,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,12,16,6,13,15,7,18,4,10,11,5,14,19,8,3,20,26,23,17,22,25,21,27,24,2,9/E:(2,3)(5,6)(17,18)(21,22)(23,24)/rA:27nCOCCCCCCOCCCCCCCFCCCONCONCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;s5;d18;s19;d20;s20;s22;d23;s23;s19s25;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15FN2O5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.68051 |
Area: | 564.027 |
Solvation: | -7.42016 |
Coulombic: | -69.5343 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 370.331 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.12 |
LogP (Chemaxon): | 2.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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