Geometry & MOs

Info

ID:	27728
PubChem CID:	823294
Reduced:	OCl2N3C13H13 (1)
Stoich.:	AB2C3D13E13 (1)
Weight, g/mol:	314.126657
ΔH_f, kcal/mol:	10.77
Dipole, Da:	6.33
IP(EA), eV:	-9.38(-0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1C(=C(C(=N1)C(=O)NCC2=CC=CC=C2)Cl)Cl

DOS

IR

Vibrations