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Chemical ID: 5847147

Chemical ID:

5847147

Name [?]:

4-(benzo[1,3]dioxol-5-ylmethyl)morpholine-3,5-dione

SMILES [?]:

c1cc2c(cc1CN3C(=O)COCC3=O)OCO2

InChi [?]:

InChI=1/C12H11NO5/c14-11-5-16-6-12(15)13(11)4-8-1-2-9-10(3-8)18-7-17-9/h1-3H,4-7H2

InChi Info:

AuxInfo=1/0/N:1,2,5,7,11,13,17,6,3,4,9,14,8,10,15,12,18,16/E:(5,6)(11,12)(14,15)/rA:18nCCCCCCCNCOCOCCOOCO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s11;s12;s8s13;d14;s4;s16;s3s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₁NO₅
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	5.16426
Area:	400.562
Solvation:	-4.84978
Coulombic:	-50.3578

Bond Count [?]

All:	20
Single:	15
Double:	5
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	249.219
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	0.13
LogP (Chemaxon):	0.11

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