Geometry & MOs

Info

ID:	285094
PubChem CID:	104097735
Reduced:	SN3O3C14H17 (1)
Stoich.:	AB3C3D14E17 (1)
Weight, g/mol:	306.067428
ΔH_f, kcal/mol:	-1.94
Dipole, Da:	6.98
IP(EA), eV:	-9.34(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(5-nitrothiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

Drug info:

PubChemData

Smile

CC(C)OC1=C(C=CC=N1)CNCC2=CC=C(S2)[N+](=O)[O-]

DOS

IR

Vibrations