Geometry & MOs

Info

ID:	133054
PubChem CID:	51468348
Reduced:	ClOSN4H17C22 (1)
Stoich.:	ABCD4E17F22 (1)
Weight, g/mol:	422.170253
ΔH_f, kcal/mol:	75.7
Dipole, Da:	2.41
IP(EA), eV:	-8.94(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N'-[5-(phenoxymethyl)furan-2-carbonyl]-4-pyrimidin-2-ylpiperazine-1-carbohydrazide

Drug info:

PubChemData

Smile

CC1=C([C@@H](C(=C(N1)SCC#N)C#N)C2=CC=CC=C2)C(=O)NC3=CC=CC=C3Cl

DOS

IR

Vibrations