Geometry & MOs

Info

ID:	244243
PubChem CID:	99319561
Reduced:	F2N2O3H18C21 (1)
Stoich.:	A2B2C3D18E21 (1)
Weight, g/mol:	446.164185
ΔH_f, kcal/mol:	-144.78
Dipole, Da:	3.56
IP(EA), eV:	-9.29(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C2=CC=C(O2)C(=O)NCCNC(=O)CC3=CC(=CC=C3)F)F

DOS

IR

Vibrations