Geometry & MOs

Info

ID:	138691
PubChem CID:	52409328
Reduced:	BrNO3C21H24 (1)
Stoich.:	ABC3D21E24 (1)
Weight, g/mol:	402.124943
ΔH_f, kcal/mol:	-64.69
Dipole, Da:	1.12
IP(EA), eV:	-8.41(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-(4-nitrophenyl)sulfanylpropanamide

Drug info:

PubChemData

Smile

COC1=C(C(=C(C=C1)CN2CCC(CC2)C(=O)C3=CC=CC=C3)Br)OC

DOS

IR

Vibrations