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Chemical ID: 7969452

Chemical ID:

7969452

Name [?]:

N-[3-(4-bromophenyl)isoxazol-5-yl]-2-chloro-acetamide

SMILES [?]:

c1cc(ccc1c2cc(on2)NC(=O)CCl)Br

InChi [?]:

InChI=1/C11H8BrClN2O2/c12-8-3-1-7(2-4-8)9-5-11(17-15-9)14-10(16)6-13/h1-5H,6H2,(H,14,16)

InChi Info:

AuxInfo=1/1/N:1,5,2,4,8,15,6,3,7,13,9,17,16,12,11,14,10/E:(1,2)(3,4)/rA:17nCCCCCCCCCONNCOCClBr/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d7s10;s9;s12;d13;s13;s15;s3;/rC:-.0168,1.389,.0097;1.1701,2.0929,.0021;2.378,1.4172,-.013;2.402,.0333,-.0207;1.2205,-.6796,-.0137;.0021,-.0041,.002;-1.2718,-.7661,.0101;-2.5851,-.2291,.0202;-3.3884,-1.3303,.0245;-2.5726,-2.3966,.0172;-1.4086,-2.0704,.0035;-4.7759,-1.3462,.0348;-5.4364,-2.521,.0379;-4.8181,-3.5643,.0316;-6.9433,-2.5383,.0491;-7.5248,-4.245,.0507;4.0008,2.388,-.0239;

Chemical Details

Atom Count

Formula:	C₁₀H₁₂N₅O₁₂P₃S-4
All Atoms:	25
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	6.42746
Area:	449.11
Solvation:	-4.80028
Coulombic:	-23.0134

Bond Count [?]

All:	26
Single:	20
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	315.55
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.38
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

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Chemical Mix	Source	External ID	Descriptor	Value