ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7388077

Chemical ID:

7388077

Name [?]:

2-(2-furylmethylene)-6-methoxy-7-methyl-benzofuran-3-one

SMILES [?]:

Cc1c(ccc2c1OC(=Cc3ccco3)C2=O)OC

InChi [?]:

InChI=1/C15H12O4/c1-9-12(17-2)6-5-11-14(16)13(19-15(9)11)8-10-4-3-7-18-10/h3-8H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,19,13,12,5,4,14,10,2,11,6,3,9,16,7,17,18,15,8/rA:19nCCCCCCCOCCCCCCOCOOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;w9;s10;d11;s12;d13;s11s14;s6s9;d16;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₂O₄
All Atoms:	31
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	6.20398
Area:	434.041
Solvation:	-4.64705
Coulombic:	-29.7025

Bond Count [?]

All:	21
Single:	14
Double:	7
Rotors:	2
Chiral:	1
Rigid Segments:	3

Chemical Properties

Molecular Weight:	256.253
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.47
LogP (Chemaxon):	2.49

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