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Chemical ID: 5654786
Chemical ID:
5654786
Name [?]:
1-(3-bromophenyl)-3-(2,6-dichlorophenyl)-prop-2-en-1-one
SMILES [?]:
c1cc(cc(c1)Br)C(=O)C=Cc2c(cccc2Cl)Cl
InChi [?]:
InChI=1/C15H9BrCl2O/c16-11-4-1-3-10(9-11)15(19)8-7-12-13(17)5-2-6-14(12)18/h1-9H
InChi Info:
AuxInfo=1/0/N:1,15,2,6,14,16,11,10,4,3,5,12,13,17,8,7,19,18,9/E:(5,6)(13,14)(17,18)/rA:19nCCCCCCBrCOCCCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s17;s13;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H9BrCl2O |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0388 |
Area: | 471.237 |
Solvation: | -1.74213 |
Coulombic: | -12.2436 |
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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