ChemDB: Chemical Search
Download
Chemical ID: 4702281
Chemical ID:
4702281
Name [?]:
2-(4-bromo-2,3-dimethyl-phenoxy)-1-(4-chlorophenyl)-ethanone
SMILES [?]:
Cc1c(c(ccc1OCC(=O)c2ccc(cc2)Cl)Br)C
InChi [?]:
InChI=1/C16H14BrClO2/c1-10-11(2)16(8-7-14(10)17)20-9-15(19)12-3-5-13(18)6-4-12/h3-8H,9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:20,1,13,17,14,16,5,6,9,3,2,12,15,4,10,7,19,18,11,8/E:(3,4)(5,6)/rA:20nCCCCCCCOCCOCCCCCCClBrC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14BrClO2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.72276 |
Area: | 502.137 |
Solvation: | -3.83067 |
Coulombic: | -16.8604 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 353.638 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.13 |
LogP (Chemaxon): | 5.1 |
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 |
---|