ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7701006

Chemical ID:

7701006

Name [?]:

None

SMILES [?]:

CCOC(=O)c1ccc(c(c1)OC)OC(=O)c2ccccc2C

InChi [?]:

InChI=1/C18H18O5/c1-4-22-17(19)13-9-10-15(16(11-13)21-3)23-18(20)14-8-6-5-7-12(14)2/h5-11H,4H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,23,13,2,20,19,21,18,7,8,11,22,6,17,9,10,4,15,5,16,12,3,14/rA:23nCCOCOCCCCCCOCOCOCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s10;s12;s9;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈O₅
All Atoms:	41
Heavy Atoms:	23
Chiral Atoms:	None

ZAP Information [?]

Total:	9.94488
Area:	530.176
Solvation:	-3.30951
Coulombic:	-48.7411

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	7
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.97
LogP (Chemaxon):	None

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value