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Chemical ID: 4727952
Chemical ID:
4727952
Name [?]:
3-(2-chloro-6-fluoro-phenyl)-1-(4-chloro-3-methyl-phenyl)-prop-2-en-1-one
SMILES [?]:
Cc1cc(ccc1Cl)C(=O)C=Cc2c(cccc2Cl)F
InChi [?]:
InChI=1/C16H11Cl2FO/c1-10-9-11(5-7-13(10)17)16(20)8-6-12-14(18)3-2-4-15(12)19/h2-9H,1H3
InChi Info:
AuxInfo=1/0/N:1,16,17,15,5,12,6,11,3,2,4,13,7,18,14,9,8,19,20,10/rA:20nCCCCCCCClCOCCCCCCCCClF/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s18;s14;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11Cl2FO |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.35028 |
Area: | 476.15 |
Solvation: | -2.55346 |
Coulombic: | -15.4991 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 309.162 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.48 |
LogP (Chemaxon): | 5.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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