Geometry & MOs

Info

ID:	142824
PubChem CID:	53097374
Reduced:	SN3O5C25H25 (1)
Stoich.:	AB3C5D25E25 (1)
Weight, g/mol:	478.156243
ΔH_f, kcal/mol:	-120.11
Dipole, Da:	6.67
IP(EA), eV:	-9.03(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-8-(4-methylpiperidin-1-yl)sulfonyl-9-phenoxy-5H-benzo[b][1,4]benzoxazepin-6-one

Drug info:

PubChemData

Smile

CC1CCN(CC1)S(=O)(=O)C2=C(C=C3C(=C2)C(=O)NC4=C(O3)C=C(C=C4)C)OC5=CN=CC=C5

DOS

IR

Vibrations