Geometry & MOs

Info

ID:	43138
PubChem CID:	10318896
Reduced:	ClO2N5C20H24 (1)
Stoich.:	AB2C5D20E24 (1)
Weight, g/mol:	401.06266
ΔH_f, kcal/mol:	2.98
Dipole, Da:	1.33
IP(EA), eV:	-8.68(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2R,4R,5S,6R)-5-bromo-7-(4-methoxyphenyl)-2-methyl-4-phenyl-3-oxa-7-azabicyclo[4.2.0]octan-8-one

Drug info:

PubChemData

Smile

COCCOCC1=NN2C(=C1C3=NC(=NC=C3)NC4CCCC4)C=CC=C2Cl

DOS

IR

Vibrations