Geometry & MOs

Info

ID:	137644
PubChem CID:	52239270
Reduced:	IOSN2H9C16 (1)
Stoich.:	ABCD2E9F16 (1)
Weight, g/mol:	404.231122
ΔH_f, kcal/mol:	96.21
Dipole, Da:	6.11
IP(EA), eV:	-9.54(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(2S)-1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)N=C(S2)[C@H](C#N)C(=O)C3=CC=C(C=C3)I

DOS

IR

Vibrations