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Chemical ID: 5823010
Chemical ID:
5823010
Name [?]:
1-(4-bromophenyl)-3-(2,6-dichlorophenyl)-prop-2-en-1-one
SMILES [?]:
c1cc(c(c(c1)Cl)C=CC(=O)c2ccc(cc2)Br)Cl
InChi [?]:
InChI=1/C15H9BrCl2O/c16-11-6-4-10(5-7-11)15(19)9-8-12-13(17)2-1-3-14(12)18/h1-9H
InChi Info:
AuxInfo=1/0/N:1,2,6,13,17,14,16,8,9,12,15,4,3,5,10,18,19,7,11/E:(2,3)(4,5)(6,7)(13,14)(17,18)/rA:19nCCCCCCClCCCOCCCCCCBrCl/rB:s1;d2;s3;d4;d1s5;s5;s4;w8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H9BrCl2O |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.96808 |
Area: | 469.444 |
Solvation: | -1.76803 |
Coulombic: | -12.2795 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 356.041 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.89 |
LogP (Chemaxon): | 5.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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