Geometry & MOs

Info

ID:	371405
PubChem CID:	127346275
Reduced:	SO2N3C22H29 (1)
Stoich.:	AB2C3D22E29 (1)
Weight, g/mol:	318.205576
ΔH_f, kcal/mol:	-76.13
Dipole, Da:	4.07
IP(EA), eV:	-9.24(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[2-(4-methylpiperazin-1-yl)pyridin-4-yl]methyl]-2-(oxolan-3-yl)acetamide

Drug info:

PubChemData

Smile

CC1(CC2CC(C1)(CN2C(=O)CCSCC3=NC(=O)C4=CC=CC=C4N3)C)C

DOS

IR

Vibrations