ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 3966163

Chemical ID:

3966163

Name [?]:

2,5-dioxabicyclo[4.4.0]deca-6,8,10-trien-8-yl-(1-piperidyl)methanone

SMILES [?]:

c1cc2c(cc1C(=O)N3CCCCC3)OCCO2

InChi [?]:

InChI=1/C14H17NO3/c16-14(15-6-2-1-3-7-15)11-4-5-12-13(10-11)18-9-8-17-12/h4-5,10H,1-3,6-9H2

InChi Info:

AuxInfo=1/0/N:12,11,13,1,2,10,14,17,16,5,6,3,4,7,9,8,18,15/E:(2,3)(6,7)/rA:18nCCCCCCCONCCCCCOCCO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;s12;s9s13;s4;s15;s16;s3s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₇NO₃
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	7.10268
Area:	412.804
Solvation:	-3.21742
Coulombic:	-33.5177

Bond Count [?]

All:	20
Single:	16
Double:	4
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	247.29
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.05
LogP (Chemaxon):	1.23

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