Geometry & MOs

Info

ID:	31834
PubChem CID:	3720761
Reduced:	BrN3O6H24C26 (1)
Stoich.:	AB3C6D24E26 (1)
Weight, g/mol:	395.097349
ΔH_f, kcal/mol:	-132.68
Dipole, Da:	3.22
IP(EA), eV:	-8.63(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]thiophene-2-carboxylate

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)C=NNC(=O)CNC(=O)C2=CC(=CC=C2)Br)OC(=O)C3=CC=C(C=C3)OC

DOS

IR

Vibrations