Geometry & MOs

Info

ID:	170073
PubChem CID:	75193255
Reduced:	ON3C6H9 (1)
Stoich.:	AB3C6D9 (1)
Weight, g/mol:	533.20161
ΔH_f, kcal/mol:	-10.69
Dipole, Da:	3.17
IP(EA), eV:	-9.51(-0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone

Drug info:

PubChemData

Smile

C1CNCC2C1=NNC2=O

DOS

IR

Vibrations