Geometry & MOs

Info

ID:	342620
PubChem CID:	127265780
Reduced:	SN2O3C17H26 (1)
Stoich.:	AB2C3D17E26 (1)
Weight, g/mol:	333.147727
ΔH_f, kcal/mol:	-112.68
Dipole, Da:	6.06
IP(EA), eV:	-8.78(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)phenyl]benzonitrile

Drug info:

PubChemData

Smile

CCC=CCCNC1=CC(=CC=C1)S(=O)(=O)N2CCC(CC2)O

DOS

IR

Vibrations