Geometry & MOs

Info

ID:	195336
PubChem CID:	78674880
Reduced:	SO3N4C20H26 (1)
Stoich.:	AB3C4D20E26 (1)
Weight, g/mol:	398.166414
ΔH_f, kcal/mol:	-66.7
Dipole, Da:	3.92
IP(EA), eV:	-8.63(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-(azepan-1-yl)phenyl]-N-(3-methylsulfonylphenyl)prop-2-enamide

Drug info:

PubChemData

Smile

CCC1=CC=CC(=C1NC(=S)NNC(=O)C(C(C)C)NC(=O)C2=CC=CO2)C

DOS

IR

Vibrations