Geometry & MOs

Info

ID:	245566
PubChem CID:	99453892
Reduced:	ClFOSN4H16C21 (1)
Stoich.:	ABCDE4F16G21 (1)
Weight, g/mol:	441.14887
ΔH_f, kcal/mol:	28.81
Dipole, Da:	6.72
IP(EA), eV:	-8.85(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-N-[2-(2-fluorophenyl)-5-methylpyrazol-3-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide

Drug info:

PubChemData

Smile

CC1=NN(C(=C1)NC(=O)CC2=CSC(=N2)C3=CC=CC=C3Cl)C4=CC=CC=C4F

DOS

IR

Vibrations