Geometry & MOs

Info

ID:	184044
PubChem CID:	77103836
Reduced:	ClO2N5C12H17 (1)
Stoich.:	AB2C5D12E17 (1)
Weight, g/mol:	287.152144
ΔH_f, kcal/mol:	-47.66
Dipole, Da:	3.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755414
Charge, e:	0

Chem-info

IUPAC name:

1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one

Drug info:

PubChemData

Smile

CCN1C(=C(C(=N1)C)Cl)CN2C(=O)C(C=[N+](C2=O)C)N

DOS

IR

Vibrations