Geometry & MOs

Info

ID:	214208
PubChem CID:	84974635
Reduced:	BrO2N3C16H25 (1)
Stoich.:	AB2C3D16E25 (1)
Weight, g/mol:	357.241627
ΔH_f, kcal/mol:	-66.52
Dipole, Da:	3.42
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755163
Charge, e:	0

Chem-info

IUPAC name:

3-[4-(azepan-1-yl)phenyl]-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide

Drug info:

PubChemData

Smile

CCCNC(=O)C[NH+](C)CC(=O)NC(C)C1=CC=C(C=C1)Br

DOS

IR

Vibrations