Geometry & MOs

Info

ID:	37196
PubChem CID:	8018203
Reduced:	FON2C21H28 (1)
Stoich.:	ABC2D21E28 (1)
Weight, g/mol:	386.126657
ΔH_f, kcal/mol:	-47.24
Dipole, Da:	6.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759741
Charge, e:	0

Chem-info

IUPAC name:

[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-cyanobenzoate

Drug info:

PubChemData

Smile

CC[C@H](C)C1=CC=CC=C1NC(=O)[C@@H](C)[NH+](C)CC2=CC=CC=C2F

DOS

IR

Vibrations