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Chemical ID: 7969451
Chemical ID:
7969451
Name [?]:
2-chloro-N-[3-(4-chlorophenyl)isoxazol-5-yl]-acetamide
SMILES [?]:
c1cc(ccc1c2cc(on2)NC(=O)CCl)Cl
InChi [?]:
InChI=1/C11H8Cl2N2O2/c12-6-10(16)14-11-5-9(15-17-11)7-1-3-8(13)4-2-7/h1-5H,6H2,(H,14,16)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,8,15,6,3,7,13,9,16,17,12,11,14,10/E:(1,2)(3,4)/rA:17nCCCCCCCCCONNCOCClCl/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d7s10;s9;s12;d13;s13;s15;s3;/rC:-.0168,1.389,.0097;1.17,2.093,.0021;2.3782,1.4171,-.0135;2.402,.0329,-.0216;1.2204,-.6797,-.0142;.0021,-.0041,.002;-1.2718,-.766,.0106;-2.5851,-.2289,.0212;-3.3884,-1.3301,.0258;-2.5727,-2.3964,.0182;-1.4087,-2.0703,.0041;-4.776,-1.3459,.0362;-5.4365,-2.5207,.0396;-4.8182,-3.564,.0335;-6.9434,-2.5379,.051;-7.525,-4.2445,.053;3.868,2.3082,-.0235;
Chemical Details
Atom Count
Formula: | C26H25N3O2 |
All Atoms: | 25 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.48575 |
Area: | 453.711 |
Solvation: | -4.85703 |
Coulombic: | -23.2898 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 271.099 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.21 |
LogP (Chemaxon): | 3.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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