ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7529289

Chemical ID:

7529289

Name [?]:

methyl 2-(4-cyano-2-methoxy-phenoxy)acetate

SMILES [?]:

COc1cc(ccc1OCC(=O)OC)C#N

InChi [?]:

InChI=1/C11H11NO4/c1-14-10-5-8(6-12)3-4-9(10)16-7-11(13)15-2/h3-5H,7H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,14,6,7,4,15,10,5,8,3,11,16,12,2,13,9/rA:16nCOCCCCCCOCCOOCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s11;s13;s5;t15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₁NO₄
All Atoms:	27
Heavy Atoms:	16
Chiral Atoms:	None

ZAP Information [?]

Total:	4.41076
Area:	419.93
Solvation:	-6.08749
Coulombic:	-35.2124

Bond Count [?]

All:	16
Single:	11
Double:	4
Rotors:	5
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	1.01
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

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

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