ChemDB: Chemical Search
Download
Chemical ID: 4336487
Chemical ID:
4336487
Name [?]:
3-(4-allyloxyphenyl)-1-(3-bromophenyl)-prop-2-en-1-one
SMILES [?]:
C=CCOc1ccc(cc1)C=CC(=O)c2cccc(c2)Br
InChi [?]:
InChI=1/C18H15BrO2/c1-2-12-21-17-9-6-14(7-10-17)8-11-18(20)15-4-3-5-16(19)13-15/h2-11,13H,1,12H2
InChi Info:
AuxInfo=1/0/N:1,2,17,16,18,7,9,11,6,10,12,3,20,8,15,19,5,13,21,14,4/E:(6,7)(9,10)/rA:21nCCCOCCCCCCCCCOCCCCCCBr/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15BrO2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.4455 |
Area: | 508.566 |
Solvation: | -3.26865 |
Coulombic: | -19.7454 |
Bond Count [?]
All: | 22 |
Single: | 13 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 343.215 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.18 |
LogP (Chemaxon): | 5.29 |
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 |
---|