ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5789451

Chemical ID:

5789451

Name [?]:

3-(2-hydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)-prop-2-en-1-one

SMILES [?]:

COc1cc(c(c(c1)OC)C(=O)C=Cc2ccccc2O)OC

InChi [?]:

InChI=1/C18H18O5/c1-21-13-10-16(22-2)18(17(11-13)23-3)15(20)9-8-12-6-4-5-7-14(12)19/h4-11,19H,1-3H3

InChi Info:

AuxInfo=1/0/N:1,10,23,17,18,16,19,14,13,8,4,15,3,20,11,7,5,6,21,12,2,9,22/E:(2,3)(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;s20;s5;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈O₅
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	6.09164
Area:	497.536
Solvation:	-6.34677
Coulombic:	-45.981

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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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value