Geometry & MOs

Info

ID:	241083
PubChem CID:	93621590
Reduced:	SN3O3C16H19 (1)
Stoich.:	AB3C3D16E19 (1)
Weight, g/mol:	331.178358
ΔH_f, kcal/mol:	-91.62
Dipole, Da:	2.24
IP(EA), eV:	-9.26(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(2,3-dimethoxyphenyl)prop-2-en-1-one

Drug info:

PubChemData

Smile

C1CC[C@@H]2[C@H](C1)N(CCO2)C(=O)CN3C=NC4=C(C3=O)C=CS4

DOS

IR

Vibrations