Geometry & MOs

Info

ID:	268523
PubChem CID:	103599768
Reduced:	O2N6C23H24 (1)
Stoich.:	A2B6C23D24 (1)
Weight, g/mol:	419.03031
ΔH_f, kcal/mol:	48.05
Dipole, Da:	3.05
IP(EA), eV:	-8.63(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(5-bromothiophen-3-yl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

COC1=NC(=CN=C1)N2CCN(CC2)C(=O)C=CC3=CN(C4=CC=CC=C43)CCC#N

DOS

IR

Vibrations