Geometry & MOs

Info

ID:	180698
PubChem CID:	76670650
Reduced:	Br2N2O2H12C15 (1)
Stoich.:	A2B2C2D12E15 (1)
Weight, g/mol:	358.200491
ΔH_f, kcal/mol:	-2.03
Dipole, Da:	3.21
IP(EA), eV:	-8.49(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(3-morpholin-4-ylpropyl)-7-(3-oxobut-1-enyl)-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one

Drug info:

PubChemData

Smile

CC(=C1C=C(C=CC1=O)Br)NNC(=O)C2=CC=CC=C2Br

DOS

IR

Vibrations