Geometry & MOs

Info

ID:	193203
PubChem CID:	78356084
Reduced:	ClN2O3C17H17 (1)
Stoich.:	AB2C3D17E17 (1)
Weight, g/mol:	462.204239
ΔH_f, kcal/mol:	-68.8
Dipole, Da:	3.61
IP(EA), eV:	-8.98(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl] benzoate

Drug info:

PubChemData

Smile

C1CCC2C(C1)C(=O)C(=CO2)C=NNC(=O)C3=CC(=CC=C3)Cl

DOS

IR

Vibrations