ChemDB: Chemical Search
Download
Chemical ID: 7196281
Chemical ID:
7196281
Name [?]:
1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carboxylate
SMILES [?]:
Cc1ccc(c(c1)C)OCn2ccc(n2)C(=O)[O-]
InChi [?]:
InChI=1/C13H14N2O3/c1-9-3-4-12(10(2)7-9)18-8-15-6-5-11(14-15)13(16)17/h3-7H,8H2,1-2H3,(H,16,17)/p-1
InChi Info:
AuxInfo=1/1/N:1,8,3,4,13,12,7,10,2,6,14,5,16,15,11,17,18,9/E:(16,17)/rA:18nCCCCCCCCOCNCCCNCOO-/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;s11;d12;s13;s11d14;s14;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13N2O3- |
All Atoms: | 31 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -34.2784 |
Area: | 441.994 |
Solvation: | -45.3283 |
Coulombic: | -14.1446 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 245.254 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.18 |
LogP (Chemaxon): | 3.15 |
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 |
---|