ChemDB: Chemical Search
Download
Chemical ID: 6546515
Chemical ID:
6546515
Name [?]:
3-(3-bromophenyl)-1-phenyl-pyrazole-4-carboxylic acid
SMILES [?]:
c1ccc(cc1)n2cc(c(n2)c3cccc(c3)Br)C(=O)O
InChi [?]:
InChI=1/C16H11BrN2O2/c17-12-6-4-5-11(9-12)15-14(16(20)21)10-19(18-15)13-7-2-1-3-8-13/h1-10H,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,14,13,15,3,5,17,8,12,16,4,9,10,19,18,11,7,20,21/E:(2,3)(7,8)(20,21)/rA:21nCCCCCCNCCCNCCCCCCBrCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s10;s12;d13;s14;d15;d12s16;s16;s9;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11BrN2O2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.62949 |
Area: | 482.737 |
Solvation: | -2.43892 |
Coulombic: | -34.1718 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 343.175 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.35 |
LogP (Chemaxon): | 4.39 |
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 |
---|