Geometry & MOs

Info

ID:	163339
PubChem CID:	57777606
Reduced:	NC6H8 (2)
Stoich.:	AB6C8 (2)
Weight, g/mol:	475.022341
ΔH_f, kcal/mol:	30.74
Dipole, Da:	3.04
IP(EA), eV:	-8.85(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[(3R,5S)-7-chloro-5-[2-chloro-3-(difluoromethoxy)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate

Drug info:

PubChemData

Smile

CC1=CC(=CN=C1)C2=CCN(CC2)C

DOS

IR

Vibrations