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Chemical ID: 4733917
Chemical ID:
4733917
Name [?]:
3-(2,6-dichlorophenyl)-1-(o-tolyl)prop-2-en-1-one
SMILES [?]:
Cc1ccccc1C(=O)C=Cc2c(cccc2Cl)Cl
InChi [?]:
InChI=1/C16H12Cl2O/c1-11-5-2-3-6-12(11)16(19)10-9-13-14(17)7-4-8-15(13)18/h2-10H,1H3
InChi Info:
AuxInfo=1/0/N:1,4,5,15,3,6,14,16,11,10,2,7,12,13,17,8,19,18,9/E:(7,8)(14,15)(17,18)/rA:19nCCCCCCCCOCCCCCCCCClCl/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s17;s13;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12Cl2O |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.63663 |
Area: | 451.984 |
Solvation: | -1.66298 |
Coulombic: | -12.5041 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 291.171 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.53 |
LogP (Chemaxon): | 5.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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