ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4779663

Chemical ID:

4779663

Name [?]:

4-[[5-(3,5-dimethylisoxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]morpholine

SMILES [?]:

Cc1c(c(on1)C)c2nc(no2)CN3CCOCC3

InChi [?]:

InChI=1/C12H16N4O3/c1-8-11(9(2)18-14-8)12-13-10(15-19-12)7-16-3-5-17-6-4-16/h3-7H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,7,15,19,16,18,13,2,4,10,3,8,9,6,11,14,17,5,12/E:(3,4)(5,6)/rA:19nCCCCONCCNCNOCNCCOCC/rB:s1;s2;d3;s4;d2s5;s4;s3;d8;s9;d10;s8s11;s10;s13;s14;s15;s16;s17;s14s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₆N₄O₃
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	7.13978
Area:	444.2
Solvation:	-3.96522
Coulombic:	-26.5455

Bond Count [?]

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

Chemical Properties

Molecular Weight:	264.281
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	0.53
LogP (Chemaxon):	1.17

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