Geometry & MOs

Info

ID:	224377
PubChem CID:	85342252
Reduced:	NO5C22H27 (1)
Stoich.:	AB5C22D27 (1)
Weight, g/mol:	386.058883
ΔH_f, kcal/mol:	-107.67
Dipole, Da:	4.44
IP(EA), eV:	-8.99(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-(3,4-dichlorophenyl)-1-(3,5-dimethylphenyl)pyrazol-4-yl]prop-2-enoic acid

Drug info:

PubChemData

Smile

CC=CC(C(C)(C)C1CC#CC=CC=CC(CC2=NC(=CO2)C(=O)O1)OC)O

DOS

IR

Vibrations