ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7277654

Chemical ID:

7277654

Name [?]:

1-[2-(2,5-dioxabicyclo[4.4.0]deca-6,8,10-trien-8-yl)-2-oxo-ethyl]pyrrolidine-2,5-dione

SMILES [?]:

c1cc2c(cc1C(=O)CN3C(=O)CCC3=O)OCCO2

InChi [?]:

InChI=1/C14H13NO5/c16-10(8-15-13(17)3-4-14(15)18)9-1-2-11-12(7-9)20-6-5-19-11/h1-2,7H,3-6,8H2

InChi Info:

AuxInfo=1/0/N:1,2,13,14,19,18,5,9,6,7,3,4,11,15,10,8,12,16,20,17/E:(3,4)(13,14)(17,18)/rA:20nCCCCCCCOCNCOCCCOOCCO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s11;s13;s10s14;d15;s4;s17;s18;s3s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₃NO₅
All Atoms:	33
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	5.34749
Area:	447.395
Solvation:	-5.83738
Coulombic:	-45.2963

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	275.257
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	0.12
LogP (Chemaxon):	-0.45

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