ChemDB: Chemical Search
Download
Chemical ID: 7196718
Chemical ID:
7196718
Name [?]:
methyl 2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxylate
SMILES [?]:
COC(=O)c1ccnn1COc2ccc(cc2)Cl
InChi [?]:
InChI=1/C12H11ClN2O3/c1-17-12(16)11-6-7-14-15(11)8-18-10-4-2-9(13)3-5-10/h2-7H,8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,16,13,17,6,7,10,15,12,5,3,18,8,9,4,2,11/E:(2,3)(4,5)/rA:18nCOCOCCCNNCOCCCCCCCl/rB:s1;s2;d3;s3;d5;s6;d7;s5s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s15;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H11ClN2O3 |
All Atoms: | 29 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.39493 |
Area: | 448.739 |
Solvation: | -3.82356 |
Coulombic: | -32.5821 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 266.68 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.03 |
LogP (Chemaxon): | 2.13 |
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 |
---|