Geometry & MOs

Info

ID:	227025
PubChem CID:	87559740
Reduced:	N2F3O3C15H21 (1)
Stoich.:	A2B3C3D15E21 (1)
Weight, g/mol:	462.129253
ΔH_f, kcal/mol:	-225.94
Dipole, Da:	7.32
IP(EA), eV:	-9.25(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[[5-(6-chloropyridin-3-yl)sulfanyl-1-(3-fluoro-2-methylphenyl)pyrazol-3-yl]methyl]-N-methylcarbamate

Drug info:

PubChemData

Smile

COCCCC/C(=N\OCCN)/OC1=CC=C(C=C1)C(F)(F)F

DOS

IR

Vibrations