ChemDB: Chemical Search
Download
Chemical ID: 7432579
Chemical ID:
7432579
Name [?]:
4-isoxazol-5-yl-1-methyl-pyrazole-3-carboxylic acid
SMILES [?]:
Cn1cc(c(n1)C(=O)O)c2ccno2
InChi [?]:
InChI=1/C8H7N3O3/c1-11-4-5(6-2-3-9-14-6)7(10-11)8(12)13/h2-4H,1H3,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,11,12,3,4,10,5,7,13,6,2,8,9,14/E:(12,13)/rA:14nCNCCCNCOOCCCNO/rB:s1;s2;d3;s4;s2d5;s5;d7;s7;s4;d10;s11;d12;s10s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H7N3O3 |
All Atoms: | 21 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.53004 |
Area: | 349.463 |
Solvation: | -4.20653 |
Coulombic: | -33.3665 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 193.16 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 0.72 |
LogP (Chemaxon): | 0.19 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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 |
---|