Geometry & MOs

Info

ID:	44414
PubChem CID:	10503426
Reduced:	O2N3C28H33 (1)
Stoich.:	A2B3C28D33 (1)
Weight, g/mol:	443.103669
ΔH_f, kcal/mol:	-32.07
Dipole, Da:	6.86
IP(EA), eV:	-8.93(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-[4-(1,3-benzodioxol-5-ylmethylideneamino)phenyl]-5-(3-chlorophenyl)pyrazol-1-yl]ethanone

Drug info:

PubChemData

Smile

CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](C3=CC=NC4=CC=CC=C34)NC(=O)C5=CC=CC=C5OCC

DOS

IR

Vibrations