ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6941025

Chemical ID:

6941025

Name [?]:

N-[1-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)ethyl]propanamide

SMILES [?]:

CCC(=O)NC(C)c1ccc2c(c1)OCCO2

InChi [?]:

InChI=1/C13H17NO3/c1-3-13(15)14-9(2)10-4-5-11-12(8-10)17-7-6-16-11/h4-5,8-9H,3,6-7H2,1-2H3,(H,14,15)

InChi Info:

AuxInfo=1/1/N:1,7,2,9,10,16,15,13,6,8,11,12,3,5,4,17,14/rA:17cCCCONCCCCCCCCOCCO/rB:s1;s2;d3;s3;s5;s6;s6;s8;d9;s10;d11;d8s12;s12;s14;s15;s11s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₇NO₃
All Atoms:	34
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	7.08827
Area:	422.778
Solvation:	-3.48117
Coulombic:	-36.9175

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	235.279
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	1.82
LogP (Chemaxon):	1.35

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value