Geometry & MOs

Info

ID:	158098
PubChem CID:	56462980
Reduced:	N3O4C24H27 (1)
Stoich.:	A3B4C24D27 (1)
Weight, g/mol:	419.224263
ΔH_f, kcal/mol:	-107.33
Dipole, Da:	3.8
IP(EA), eV:	-8.54(-1.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[3-(dimethylamino)piperidin-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)N2C(=O)C3=C(C2=O)C=C(C=C3)C(=O)N4CCCC(C4)N(C)C

DOS

IR

Vibrations