ChemDB: Chemical Search
Download
Chemical ID: 5457367
Chemical ID:
5457367
Name [?]:
ethyl 2-[4-bromo-2-[(2,4,6-trioxohexahydropyrimidin-5-ylidene)methyl]phenoxy]acetate
SMILES [?]:
CCOC(=O)COc1ccc(cc1C=C2C(=O)NC(=O)NC2=O)Br
InChi [?]:
InChI=1/C15H13BrN2O6/c1-2-23-12(19)7-24-11-4-3-9(16)5-8(11)6-10-13(20)17-15(22)18-14(10)21/h3-6H,2,7H2,1H3,(H2,17,18,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,10,9,12,14,6,13,11,15,8,4,16,22,19,24,18,21,5,17,23,20,3,7/E:(13,14)(17,18)(20,21)/rA:24nCCOCOCOCCCCCCCCCONCONCOBr/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;d14;s15;d16;s16;s18;d19;s19;s15s21;d22;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13BrN2O6 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.40115 |
Area: | 545.005 |
Solvation: | -5.22396 |
Coulombic: | -77.2158 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 397.178 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 1.53 |
LogP (Chemaxon): | 1.15 |
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 |
---|