ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4507627

Chemical ID:

4507627

Name [?]:

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

SMILES [?]:

c1cc2c(cc1C(=O)CN3CCOCC3)OCCO2

InChi [?]:

InChI=1/C14H17NO4/c16-12(10-15-3-5-17-6-4-15)11-1-2-13-14(9-11)19-8-7-18-13/h1-2,9H,3-8,10H2

InChi Info:

AuxInfo=1/0/N:1,2,11,15,12,14,18,17,5,9,6,7,3,4,10,8,13,19,16/E:(3,4)(5,6)/rA:19nCCCCCCCOCNCCOCCOCCO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;s12;s13;s10s14;s4;s16;s17;s3s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₇NO₄
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	5.46776
Area:	439.461
Solvation:	-5.51876
Coulombic:	-36.2396

Bond Count [?]

All:	21
Single:	17
Double:	4
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	263.289
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	0.61
LogP (Chemaxon):	0.2

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