ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7722532

Chemical ID:

7722532

Name [?]:

None

SMILES [?]:

CC(=CC(=O)O)C(=O)NCc1ccc(cc1)OC

InChi [?]:

InChI=1/C13H15NO4/c1-9(7-12(15)16)13(17)14-8-10-3-5-11(18-2)6-4-10/h3-7H,8H2,1-2H3,(H,14,17)(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,18,12,16,13,15,3,10,2,11,14,4,7,9,5,6,8,17/E:(3,4)(5,6)(15,16)/rA:18nCCCCOOCONCCCCCCCOC/rB:s1;w2;s3;d4;s4;s2;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s14;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₅NO₄
All Atoms:	33
Heavy Atoms:	18
Chiral Atoms:	None

ZAP Information [?]

Total:	6.67969
Area:	450.416
Solvation:	-4.58072
Coulombic:	-54.7253

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	6
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	1.14
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