Geometry & MOs

Info

ID:	60022
PubChem CID:	26665041
Reduced:	SN2O3C21H28 (1)
Stoich.:	AB2C3D21E28 (1)
Weight, g/mol:	486.182458
ΔH_f, kcal/mol:	-96.96
Dipole, Da:	7.84
IP(EA), eV:	-9.51(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(4-methyl-3-morpholin-4-ylsulfonylphenyl)methanone

Drug info:

PubChemData

Smile

CC[C@@H](CNC(=O)C1=CC=C(C=C1)S(=O)(=O)N(CC)CC)C2=CC=CC=C2

DOS

IR

Vibrations