ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7517609

Chemical ID:

7517609

Name [?]:

5-(2,4-dichlorophenyl)isoxazole-3-carboxylic acid

SMILES [?]:

c1cc(c(cc1Cl)Cl)c2cc(no2)C(=O)O

InChi [?]:

InChI=1/C10H5Cl2NO3/c11-5-1-2-6(7(12)3-5)9-4-8(10(14)15)13-16-9/h1-4H,(H,14,15)

InChi Info:

AuxInfo=1/1/N:1,2,5,10,6,3,4,11,9,14,7,8,12,15,16,13/E:(14,15)/rA:16nCCCCCCClClCCCNOCOO/rB:s1;d2;s3;d4;d1s5;s6;s4;s3;d9;s10;d11;s9s12;s11;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₅Cl₂NO₃
All Atoms:	21
Heavy Atoms:	16
Chiral Atoms:	None

ZAP Information [?]

Total:	7.9785
Area:	418.919
Solvation:	-2.49447
Coulombic:	-33.1656

Bond Count [?]

All:	17
Single:	11
Double:	6
Rotors:	2
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.47
LogP (Chemaxon):	None

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value