Geometry & MOs

Info

ID:	128301
PubChem CID:	51038186
Reduced:	ClS2O3H13C16 (1)
Stoich.:	AB2C3D13E16 (1)
Weight, g/mol:	500.157244
ΔH_f, kcal/mol:	-91.21
Dipole, Da:	3.22
IP(EA), eV:	-8.94(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=O)C3=C(C=C(C=C3S2)OCC(CCl)S)O

DOS

IR

Vibrations