ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6516568

Chemical ID:

6516568

Name [?]:

1-(2-hydroxy-4,6-dimethoxy-phenyl)-3-(4-hydroxyphenyl)-prop-2-en-1-one

SMILES [?]:

COc1cc(c(c(c1)OC)C(=O)C=Cc2ccc(cc2)O)O

InChi [?]:

InChI=1/C17H16O5/c1-21-13-9-15(20)17(16(10-13)22-2)14(19)8-5-11-3-6-12(18)7-4-11/h3-10,18,20H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,10,16,20,14,17,19,13,4,8,15,18,3,11,5,7,6,21,12,22,2,9/E:(3,4)(6,7)/rA:22nCOCCCCCCOCCOCCCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₆O₅
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	5.45266
Area:	481.287
Solvation:	-6.57951
Coulombic:	-53.6481

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	5
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	300.306
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	2.87
LogP (Chemaxon):	3.59

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