Geometry & MOs

Info

ID:	387377
PubChem CID:	134985148
Reduced:	NO2C9H17 (1)
Stoich.:	AB2C9D17 (1)
Weight, g/mol:	395.194402
ΔH_f, kcal/mol:	-32.85
Dipole, Da:	4.87
IP(EA), eV:	-10.25(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-O-tert-butyl 6-O,7-O-diethyl 4,5,5a,8-tetrahydro-1H-3,2-benzoxazepine-2,6,7-tricarboxylate

Drug info:

PubChemData

Smile

CCCCC/C=C/CC[N+](=O)[O-]

DOS

IR

Vibrations