ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7088940

Chemical ID:

7088940

Name [?]:

5-(3,4-dimethoxyphenyl)-5-oxo-pentanoic acid

SMILES [?]:

COc1ccc(cc1OC)C(=O)CCCC(=O)O

InChi [?]:

InChI=1/C13H16O5/c1-17-11-7-6-9(8-12(11)18-2)10(14)4-3-5-13(15)16/h6-8H,3-5H2,1-2H3,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,10,14,13,15,5,4,7,6,11,3,8,16,12,17,18,2,9/E:(15,16)/rA:18nCOCCCCCCOCCOCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;s15;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₆O₅
All Atoms:	34
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	4.70671
Area:	457.795
Solvation:	-6.73816
Coulombic:	-46.097

Bond Count [?]

All:	18
Single:	13
Double:	5
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	252.263
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	1.15
LogP (Chemaxon):	1.04

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