Geometry & MOs

Info

ID:	302754
PubChem CID:	124394575
Reduced:	BrN2O5H17C20 (1)
Stoich.:	AB2C5D17E20 (1)
Weight, g/mol:	438.169191
ΔH_f, kcal/mol:	-105.8
Dipole, Da:	5.05
IP(EA), eV:	-8.87(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(dimethylamino)-2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile

Drug info:

PubChemData

Smile

C[C@H](C(=O)OC)OC1=C(C=C(C=C1)/C=C\2/C(=O)NN(C2=O)C3=CC=CC=C3)Br

DOS

IR

Vibrations