Geometry & MOs

Info

ID:	392074
PubChem CID:	135012600
Reduced:	SN2O6C13H16 (1)
Stoich.:	AB2C6D13E16 (1)
Weight, g/mol:	333.194008
ΔH_f, kcal/mol:	-94.05
Dipole, Da:	2.32
IP(EA), eV:	-9.75(-1.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (3R,4S,9aS)-4-(3,4-dimethoxyphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-carboxylate

Drug info:

PubChemData

Smile

CCCS[C@H]([C@@H](C1=CC=C(C=C1)[N+](=O)[O-])OC(=O)C)[N+](=O)[O-]

DOS

IR

Vibrations