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Chemical ID: 4627265

Chemical ID:

4627265

Name [?]:

methyl 3-(4-bromophenyl)isoxazole-5-carboxylate

SMILES [?]:

COC(=O)c1cc(no1)c2ccc(cc2)Br

InChi [?]:

InChI=1/C11H8BrNO3/c1-15-11(14)10-6-9(13-16-10)7-2-4-8(12)5-3-7/h2-6H,1H3

InChi Info:

AuxInfo=1/0/N:1,11,15,12,14,6,10,13,7,5,3,16,8,4,2,9/E:(2,3)(4,5)/rA:16nCOCOCCCNOCCCCCCBr/rB:s1;s2;d3;s3;d5;s6;d7;s5s8;s7;s10;d11;s12;d13;d10s14;s13;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₈BrNO₃
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	7.72813
Area:	416.83
Solvation:	-2.69262
Coulombic:	-25.5859

Bond Count [?]

All:	17
Single:	11
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	282.09
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.35
LogP (Chemaxon):	2.74

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