Geometry & MOs

Info

ID:	418637
PubChem CID:	135106487
Reduced:	ClO2N4C17H23 (1)
Stoich.:	AB2C4D17E23 (1)
Weight, g/mol:	406.225643
ΔH_f, kcal/mol:	-30.43
Dipole, Da:	6.18
IP(EA), eV:	-9.18(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone

Drug info:

PubChemData

Smile

CC1CCN(CC1)CC2=CC=C(O2)C(=O)NCCN3C=C(C=N3)Cl

DOS

IR

Vibrations