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Chemical ID: 7153806
Chemical ID:
7153806
Name [?]:
5-(2,4-dichlorophenyl)isoxazole-3-carboxylate
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)/p-1
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: | C10H4Cl2NO3- |
All Atoms: | 20 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -32.6305 |
Area: | 416.807 |
Solvation: | -43.0507 |
Coulombic: | -8.64936 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 257.049 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.99 |
LogP (Chemaxon): | 2.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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