ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6913590

Chemical ID:

6913590

Name [?]:

methyl 5-[(2,3-dimethylphenoxy)methyl]furan-2-carboxylate

SMILES [?]:

Cc1cccc(c1C)OCc2ccc(o2)C(=O)OC

InChi [?]:

InChI=1/C15H16O4/c1-10-5-4-6-13(11(10)2)18-9-12-7-8-14(19-12)15(16)17-3/h4-8H,9H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,8,19,4,3,5,12,13,10,2,7,11,6,14,16,17,18,9,15/rA:19nCCCCCCCCOCCCCCOCOOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;s10;d11;s12;d13;s11s14;s14;d16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₆O₄
All Atoms:	35
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	7.8666
Area:	470.527
Solvation:	-3.89659
Coulombic:	-36.527

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	260.285
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.96
LogP (Chemaxon):	2.77

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