ChemDB: Chemical Search
Download
Chemical ID: 6779852
Chemical ID:
6779852
Name [?]:
2-(2-bromo-4-methoxy-phenyl)-4-[(4-oxochromen-3-yl)methylene]oxazol-5-one
SMILES [?]:
COc1ccc(c(c1)Br)C2=NC(=Cc3coc4ccccc4c3=O)C(=O)O2
InChi [?]:
InChI=1/C20H12BrNO5/c1-25-12-6-7-13(15(21)9-12)19-22-16(20(24)27-19)8-11-10-26-17-5-3-2-4-14(17)18(11)23/h2-10H,1H3
InChi Info:
AuxInfo=1/0/N:1,20,19,21,18,4,5,13,8,15,14,3,6,22,7,12,17,23,10,25,9,11,24,26,2,16,27/rA:27nCOCCCCCCBrCNCCCCOCCCCCCCOCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s6;d10;s11;w12;s13;d14;s15;s16;s17;d18;s19;d20;d17s21;s14s22;d23;s12;d25;s10s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H12BrNO5 |
All Atoms: | 39 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.70813 |
Area: | 561.498 |
Solvation: | -4.32933 |
Coulombic: | -49.6129 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 426.217 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.07 |
LogP (Chemaxon): | 4.32 |
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 |
---|