Geometry & MOs

Info

ID:	38058
PubChem CID:	8026714
Reduced:	Br2N2O2C15H16 (1)
Stoich.:	A2B2C2D15E16 (1)
Weight, g/mol:	404.1139
ΔH_f, kcal/mol:	-61.13
Dipole, Da:	2.14
IP(EA), eV:	-9.36(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)Br)OCC(=O)NC2(CCCC2)C#N)Br

DOS

IR

Vibrations