Geometry & MOs

Info

ID:	421434
PubChem CID:	135116005
Reduced:	ON2C5H8 (3)
Stoich.:	AB2C5D8 (3)
Weight, g/mol:	362.184172
ΔH_f, kcal/mol:	-54.05
Dipole, Da:	7.45
IP(EA), eV:	-8.88(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-5-hydroxybenzoate

Drug info:

PubChemData

Smile

CN1CCC[C@H]1C(=O)N2CCCN(CC2)CC3=NC(=NO3)C(=O)N

DOS

IR

Vibrations