ChemDB: Chemical Search
Download
Chemical ID: 4729881
Chemical ID:
4729881
Name [?]:
4-(2,6-dichlorophenyl)but-3-en-2-one
SMILES [?]:
CC(=O)C=Cc1c(cccc1Cl)Cl
InChi [?]:
InChI=1/C10H8Cl2O/c1-7(13)5-6-8-9(11)3-2-4-10(8)12/h2-6H,1H3
InChi Info:
AuxInfo=1/0/N:1,9,8,10,4,5,2,6,7,11,13,12,3/E:(3,4)(9,10)(11,12)/rA:13nCCOCCCCCCCCClCl/rB:s1;d2;s2;w4;s5;s6;d7;s8;d9;d6s10;s11;s7;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H8Cl2O |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.08746 |
Area: | 355.632 |
Solvation: | -1.80334 |
Coulombic: | -9.30793 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 215.075 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.38 |
LogP (Chemaxon): | 3.74 |
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 |
---|