Geometry & MOs

Info

ID:	245346
PubChem CID:	99443737
Reduced:	F2N2O7C19H20 (1)
Stoich.:	A2B2C7D19E20 (1)
Weight, g/mol:	419.128821
ΔH_f, kcal/mol:	-261.9
Dipole, Da:	6.44
IP(EA), eV:	-8.38(-1.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-N-[(3-chlorophenyl)methyl]-N-ethyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide

Drug info:

PubChemData

Smile

C[C@H](C1=CC(=C(C=C1)OC)OC)NC(=O)C2=CC(=C(C=C2[N+](=O)[O-])OC(F)F)OC

DOS

IR

Vibrations