Geometry & MOs

Info

ID:	440076
PubChem CID:	135229961
Reduced:	O2N3C13H19 (1)
Stoich.:	A2B3C13D19 (1)
Weight, g/mol:	483.219429
ΔH_f, kcal/mol:	-64.96
Dipole, Da:	2.27
IP(EA), eV:	-8.37(0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-2-[[1-[(3,6-difluoro-2-hydroxyphenyl)methyl]-3-methylidenepiperazin-2-ylidene]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-en-1-one

Drug info:

PubChemData

Smile

C1CN(CCN1CC(=O)NCO)C2=CC=CC=C2

DOS

IR

Vibrations