Geometry & MOs

Info

ID:	434021
PubChem CID:	135174174
Reduced:	PO4N6C26H33 (1)
Stoich.:	AB4C6D26E33 (1)
Weight, g/mol:	476.08662
ΔH_f, kcal/mol:	-123.44
Dipole, Da:	1.25
IP(EA), eV:	-8.97(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(azetidin-3-ylmethyl)-2-[2-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-4-prop-2-enoxyphenoxy]ethanamine

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)C)COCCNP(=O)(CO[C@H](C)CN2C=NC3=C(N=CN=C32)N)OC4=CC=CC=C4

DOS

IR

Vibrations