Geometry & MOs

Info

ID:	61818
PubChem CID:	26713411
Reduced:	SN3O3H21C27 (1)
Stoich.:	AB3C3D21E27 (1)
Weight, g/mol:	425.195071
ΔH_f, kcal/mol:	-16.87
Dipole, Da:	7.3
IP(EA), eV:	-9.14(-1.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-nitrobenzamide

Drug info:

PubChemData

Smile

C1CN(CCC1C2=NC3=CC=CC=C3S2)C(=O)C4=CC(=CC=C4)N5C(=O)C6=CC=CC=C6C5=O

DOS

IR

Vibrations