Geometry & MOs

Info

ID:	355922
PubChem CID:	127290774
Reduced:	SN3O3C13H15 (1)
Stoich.:	AB3C3D13E15 (1)
Weight, g/mol:	383.220892
ΔH_f, kcal/mol:	-86.47
Dipole, Da:	4.1
IP(EA), eV:	-9.51(-1.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-[4-(2-cyclopentylacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3H-isoindol-1-one

Drug info:

PubChemData

Smile

CSC1=C(C=C(C(=O)N1)C(=O)NC2CCCOC2)C#N

DOS

IR

Vibrations