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Chemical ID: 4627449

Chemical ID:

4627449

Name [?]:

methyl 3-(3,4,5-trimethoxyphenyl)isoxazole-5-carboxylate

SMILES [?]:

COc1cc(cc(c1OC)OC)c2cc(on2)C(=O)OC

InChi [?]:

InChI=1/C14H15NO6/c1-17-10-5-8(6-11(18-2)13(10)19-3)9-7-12(21-15-9)14(16)20-4/h5-7H,1-4H3

InChi Info:

AuxInfo=1/0/N:1,12,10,21,4,6,14,5,13,3,7,15,8,18,17,19,2,11,9,20,16/E:(1,2)(5,6)(10,11)(17,18)/rA:21nCOCCCCCCOCOCCCCONCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;s13;d14;s15;d13s16;s15;d18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₅NO₆
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	4.88953
Area:	492.278
Solvation:	-7.41743
Coulombic:	-44.9304

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	293.272
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	1.89
LogP (Chemaxon):	1.19

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