ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6299485

Chemical ID:

6299485

Name [?]:

methyl 5-[(2-methylphenoxy)methyl]furan-2-carboxylate

SMILES [?]:

Cc1ccccc1OCc2ccc(o2)C(=O)OC

InChi [?]:

InChI=1/C14H14O4/c1-10-5-3-4-6-12(10)17-9-11-7-8-13(18-11)14(15)16-2/h3-8H,9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,18,4,5,3,6,11,12,9,2,10,7,13,15,16,17,8,14/rA:18nCCCCCCCOCCCCCOCOOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;d12;s10s13;s13;d15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₄O₄
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	7.42299
Area:	452.825
Solvation:	-3.89763
Coulombic:	-36.7377

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	246.259
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.52
LogP (Chemaxon):	2.3

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