Geometry & MOs

Info

ID:	434033
PubChem CID:	135174186
Reduced:	PN5O5C24H28 (1)
Stoich.:	AB5C5D24E28 (1)
Weight, g/mol:	427.187147
ΔH_f, kcal/mol:	-149.8
Dipole, Da:	5.63
IP(EA), eV:	-8.82(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(E)-2-[3-[(azetidin-3-ylmethylamino)methyl]-5-prop-2-enoxyphenyl]ethenyl]-3-(trifluoromethyl)benzonitrile

Drug info:

PubChemData

Smile

C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(OCCOCC3=CC=CC=C3)OC4=CC=CC=C4

DOS

IR

Vibrations