Chemical ID: 6546515

c1ccc(cc1)n2cc(c(n2)c3cccc(c3)Br)C(=O)O
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.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue