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Chemical ID: 4952821

Chemical ID:

4952821

Name [?]:

5-(3-hydroxy-2,4-dimethoxy-phenyl)-5-oxo-pentanoic acid

SMILES [?]:

COc1ccc(c(c1O)OC)C(=O)CCCC(=O)O

InChi [?]:

InChI=1/C13H16O6/c1-18-10-7-6-8(13(19-2)12(10)17)9(14)4-3-5-11(15)16/h6-7,17H,3-5H2,1-2H3,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,11,15,14,16,5,4,6,12,3,17,8,7,13,18,19,9,2,10/E:(15,16)/rA:19nCOCCCCCCOOCCOCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s7;s10;s6;d12;s12;s14;s15;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₆O₆
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	3.44198
Area:	461.602
Solvation:	-8.09807
Coulombic:	-61.0067

Bond Count [?]

All:	19
Single:	14
Double:	5
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	268.263
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	1.01
LogP (Chemaxon):	0.75

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value