ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4247535

Chemical ID:

4247535

Name [?]:

N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-3,5-dimethyl-benzamide

SMILES [?]:

Cc1cc(cc(c1)C(=O)Nc2ccc3c(c2)OCCO3)C

InChi [?]:

InChI=1/C17H17NO3/c1-11-7-12(2)9-13(8-11)17(19)18-14-3-4-15-16(10-14)21-6-5-20-15/h3-4,7-10H,5-6H2,1-2H3,(H,18,19)

InChi Info:

AuxInfo=1/1/N:1,21,12,13,19,18,3,7,5,16,2,4,6,11,14,15,8,10,9,20,17/E:(1,2)(8,9)(11,12)/rA:21nCCCCCCCCONCCCCCCOCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;d12;s13;d14;d11s15;s15;s17;s18;s14s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₇NO₃
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.71561
Area:	478.849
Solvation:	-3.25561
Coulombic:	-38.3951

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	283.322
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.49
LogP (Chemaxon):	3.35

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value