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Chemical ID: 5498795
Chemical ID:
5498795
Name [?]:
3-(3-fluorophenyl)-1-(2,3,4-trichlorophenyl)-prop-2-en-1-one
SMILES [?]:
c1cc(cc(c1)F)C=CC(=O)c2ccc(c(c2Cl)Cl)Cl
InChi [?]:
InChI=1/C15H8Cl3FO/c16-12-6-5-11(14(17)15(12)18)13(20)7-4-9-2-1-3-10(19)8-9/h1-8H
InChi Info:
AuxInfo=1/0/N:1,2,6,8,13,14,9,4,3,5,12,15,10,17,16,20,18,19,7,11/rA:20nCCCCCCFCCCOCCCCCCClClCl/rB:s1;d2;s3;d4;d1s5;s5;s3;w8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s16;s15;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H8Cl3FO |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.48317 |
Area: | 472.22 |
Solvation: | -3.32233 |
Coulombic: | -13.9116 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 329.58 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.88 |
LogP (Chemaxon): | 5.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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