Geometry & MOs

Info

ID:	27725
PubChem CID:	823286
Reduced:	N2O4C17H18 (1)
Stoich.:	A2B4C17D18 (1)
Weight, g/mol:	314.126657
ΔH_f, kcal/mol:	-38.57
Dipole, Da:	5.67
IP(EA), eV:	-8.81(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(4-nitrophenyl)methyl]ethanamine

Drug info:

PubChemData

Smile

C[C@@H]([C@H]1COC2=CC=CC=C2O1)NCC3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations