ChemDB: Chemical Search
Download
Chemical ID: 4378146
Chemical ID:
4378146
Name [?]:
1-(2-fluorophenyl)-5-[(4-hydroxy-3-methoxy-phenyl)methylene]hexahydropyrimidine-2,4,6-trione
SMILES [?]:
COc1cc(ccc1O)C=C2C(=O)NC(=O)N(C2=O)c3ccccc3F
InChi [?]:
InChI=1/C18H13FN2O5/c1-26-15-9-10(6-7-14(15)22)8-11-16(23)20-18(25)21(17(11)24)13-5-3-2-4-12(13)19/h2-9,22H,1H3,(H,20,23,25)
InChi Info:
AuxInfo=1/1/N:1,23,22,24,21,6,7,10,4,5,11,25,20,8,3,12,18,15,26,14,17,9,13,19,16,2/rA:26nCOCCCCCCOCCCONCONCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;w10;s11;d12;s12;s14;d15;s15;s11s17;d18;s17;s20;d21;s22;d23;d20s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13FN2O5 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.78441 |
Area: | 523.068 |
Solvation: | -6.2923 |
Coulombic: | -74.6602 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 356.305 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.07 |
LogP (Chemaxon): | 2.22 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|