Geometry & MOs

Info

ID:	448312
PubChem CID:	135290064
Reduced:	N3O5H21C22 (1)
Stoich.:	A3B5C21D22 (1)
Weight, g/mol:	503.205636
ΔH_f, kcal/mol:	-98.48
Dipole, Da:	3.52
IP(EA), eV:	-8.78(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 3-[6-[(E)-3-(2-cyanoanilino)-3-oxoprop-1-enyl]-2-methoxy-3-prop-2-ynoxyphenoxy]azetidine-1-carboxylate

Drug info:

PubChemData

Smile

CN1C(=CC=N1)COC2=C(C=CC(=C2)C=CC(=O)NC3=CC=CC=C3C(=O)O)OC

DOS

IR

Vibrations