Geometry & MOs

Info

ID:	411885
PubChem CID:	135084730
Reduced:	N2O2C38H51 (1)
Stoich.:	A2B2C38D51 (1)
Weight, g/mol:	456.241293
ΔH_f, kcal/mol:	-2.52
Dipole, Da:	2.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.885642
Charge, e:	0

Chem-info

IUPAC name:

7-(6-benzoyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzoxazol-2-yl)-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonan-2-one

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC(=CC(=C1OC)C(C)(C)C)C[N+]23CCC(CC2[C@@H](C4=CC=NC5=CC=CC=C45)OCC=C)C(C3)C=C

DOS

IR

Vibrations