Geometry & MOs

Info

ID:	361340
PubChem CID:	127302535
Reduced:	ON5C21H33 (1)
Stoich.:	AB5C21D33 (1)
Weight, g/mol:	357.252861
ΔH_f, kcal/mol:	-21.52
Dipole, Da:	5.27
IP(EA), eV:	-8.69(-0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(azepan-1-yl)-2-[4-(2-cyclopropyl-6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1CC(CN(C1)C(=O)CN2CCN(CC2)C3=NC(=NC(=C3)C)C4CC4)C

DOS

IR

Vibrations