Geometry & MOs

Info

ID:	140782
PubChem CID:	52758952
Reduced:	N2O4C23H31 (1)
Stoich.:	A2B4C23D31 (1)
Weight, g/mol:	332.173607
ΔH_f, kcal/mol:	-108.05
Dipole, Da:	6.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754830
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]acetyl]amino]benzoate

Drug info:

PubChemData

Smile

C[C@H](C(=O)NC1=CC(=C(C=C1)OC)OC)[NH+]2CCC(CC2)[C@H](C3=CC=CC=C3)O

DOS

IR

Vibrations