ChemDB: Chemical Search
Download
Chemical ID: 6627032
Chemical ID:
6627032
Name [?]:
1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILES [?]:
c1cc(cc(c1)Cl)n2c(c(cn2)C(=O)O)C(F)(F)F
InChi [?]:
InChI=1/C11H6ClF3N2O2/c12-6-2-1-3-7(4-6)17-9(11(13,14)15)8(5-16-17)10(18)19/h1-5H,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,6,2,4,11,5,3,10,9,13,16,7,17,18,19,12,8,14,15/E:(13,14,15)(18,19)/rA:19nCCCCCCClNCCCNCOOCFFF/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s10;s8d11;s10;d13;s13;s9;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H6ClF3N2O2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.21423 |
Area: | 410.334 |
Solvation: | -3.04412 |
Coulombic: | -50.0731 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 290.626 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.25 |
LogP (Chemaxon): | 2.68 |
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 |
---|