ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4259040

Chemical ID:

4259040

Name [?]:

5-benzo[1,3]dioxol-5-ylpenta-2,4-dienoic acid

SMILES [?]:

c1cc2c(cc1C=CC=CC(=O)O)OCO2

InChi [?]:

InChI=1/C12H10O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2,(H,13,14)

InChi Info:

AuxInfo=1/1/N:8,9,7,10,1,2,5,15,6,3,4,11,12,13,16,14/E:(13,14)/rA:16nCCCCCCCCCCCOOOCO/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;w9;s10;d11;s11;s4;s14;s3s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₀O₄
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	6.61191
Area:	390.633
Solvation:	-3.15391
Coulombic:	-44.9429

Bond Count [?]

All:	17
Single:	11
Double:	6
Rotors:	3
Chiral:	2
Rigid Segments:	4

Chemical Properties

Molecular Weight:	218.205
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.36
LogP (Chemaxon):	2.37

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