Geometry & MOs

Info

ID:	184270
PubChem CID:	77138005
Reduced:	FN2O4H29C30 (1)
Stoich.:	AB2C4D29E30 (1)
Weight, g/mol:	402.183795
ΔH_f, kcal/mol:	-116.43
Dipole, Da:	2.81
IP(EA), eV:	-8.68(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-piperazin-1-ylsulfonylphenyl)-N-(pyrrolidin-3-ylmethyl)pyrimidin-2-amine

Drug info:

PubChemData

Smile

CC(C1=CC=CC2=CC=CC=C21)NCCC3CN(C4=C(O3)C(=CC=C4)F)C5=CC=C(C=C5)OCC(=O)O

DOS

IR

Vibrations