Geometry & MOs

Info

ID:	139837
PubChem CID:	52606360
Reduced:	N3O4C27H34 (1)
Stoich.:	A3B4C27D34 (1)
Weight, g/mol:	408.141612
ΔH_f, kcal/mol:	-113.67
Dipole, Da:	4.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.016285
Charge, e:	0

Chem-info

IUPAC name:

N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]-3-fluoro-4-methylbenzamide

Drug info:

PubChemData

Smile

CC1CC[NH+](CC1)CC2=CC=CC=C2CNC(=O)[C@@H]3CC(=O)N(C3)C4=CC5=C(C=C4)OCCO5

DOS

IR

Vibrations