Geometry & MOs

Info

ID:	231297
PubChem CID:	87573417
Reduced:	F2O2N4C29H30 (1)
Stoich.:	A2B2C4D29E30 (1)
Weight, g/mol:	158.073165
ΔH_f, kcal/mol:	-72.75
Dipole, Da:	4.4
IP(EA), eV:	-8.35(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2Z,4Z,6Z)-10aH-1-benzoxocine

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CN2CCC(CC2)NC3=NC4=CC=CC=C4C(=N3)C5=CC=CC=C5F)OCCF

DOS

IR

Vibrations