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Chemical ID: 4732754
Chemical ID:
4732754
Name [?]:
3-(2,6-dichlorophenyl)-1-(2,4-dimethylphenyl)-prop-2-en-1-one
SMILES [?]:
Cc1ccc(c(c1)C)C(=O)C=Cc2c(cccc2Cl)Cl
InChi [?]:
InChI=1/C17H14Cl2O/c1-11-6-7-13(12(2)10-11)17(20)9-8-14-15(18)4-3-5-16(14)19/h3-10H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,16,15,17,3,4,12,11,7,2,6,5,13,14,18,9,20,19,10/E:(4,5)(15,16)(18,19)/rA:20nCCCCCCCCCOCCCCCCCCClCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s18;s14;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14Cl2O |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1823 |
Area: | 474.703 |
Solvation: | -1.68525 |
Coulombic: | -12.2493 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 305.198 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.97 |
LogP (Chemaxon): | 5.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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