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Chemical ID: 6507030

Chemical ID:

6507030

Name [?]:

ethyl 2-(3-benzyl-5-oxo-1,2,4-oxadiazol-4-yl)acetate

SMILES [?]:

CCOC(=O)Cn1c(noc1=O)Cc2ccccc2

InChi [?]:

InChI=1/C13H14N2O4/c1-2-18-12(16)9-15-11(14-19-13(15)17)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,17,16,18,15,19,13,6,14,8,4,11,9,7,5,12,3,10/E:(4,5)(6,7)/rA:19nCCOCOCNCNOCOCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;s7s10;d11;s8;s13;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₄N₂O₄
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.25754
Area:	461.186
Solvation:	-3.2721
Coulombic:	-44.6457

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	262.261
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.02
LogP (Chemaxon):	2.06

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value