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Chemical ID: 7196973
Chemical ID:
7196973
Name [?]:
5-(1,3-dimethylpyrazol-4-yl)isoxazole-3-carboxylate
SMILES [?]:
Cc1c(cn(n1)C)c2cc(no2)C(=O)[O-]
InChi [?]:
InChI=1/C9H9N3O3/c1-5-6(4-12(2)10-5)8-3-7(9(13)14)11-15-8/h3-4H,1-2H3,(H,13,14)/p-1
InChi Info:
AuxInfo=1/1/N:1,7,9,4,2,3,10,8,13,6,11,5,14,15,12/E:(13,14)/rA:15nCCCCNNCCCCNOCOO-/rB:s1;s2;d3;s4;d2s5;s5;s3;d8;s9;d10;s8s11;s10;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8N3O3- |
All Atoms: | 23 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -33.9721 |
Area: | 380.642 |
Solvation: | -43.4881 |
Coulombic: | -10.2896 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 206.178 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 0.39 |
LogP (Chemaxon): | 0.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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