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Chemical ID: 5789310
Chemical ID:
5789310
Name [?]:
3-(4-hydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)-prop-2-en-1-one
SMILES [?]:
COc1cc(c(c(c1)OC)C(=O)C=Cc2ccc(cc2)O)OC
InChi [?]:
InChI=1/C18H18O5/c1-21-14-10-16(22-2)18(17(11-14)23-3)15(20)9-6-12-4-7-13(19)8-5-12/h4-11,19H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,10,23,16,20,14,17,19,13,8,4,15,18,3,11,7,5,6,21,12,2,9,22/E:(2,3)(4,5)(7,8)(10,11)(16,17)(22,23)/rA:23nCOCCCCCCOCCOCCCCCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s18;s5;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18O5 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.85375 |
Area: | 498.27 |
Solvation: | -6.603 |
Coulombic: | -45.4197 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 314.333 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.19 |
LogP (Chemaxon): | 2.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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