Geometry & MOs

Info

ID:	289204
PubChem CID:	104340055
Reduced:	ClON4C14H17 (1)
Stoich.:	ABC4D14E17 (1)
Weight, g/mol:	296.167083
ΔH_f, kcal/mol:	7.48
Dipole, Da:	4.59
IP(EA), eV:	-8.92(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(methoxymethyl)-N-propyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine

Drug info:

PubChemData

Smile

CN(CC1=CC(=CC=C1)Cl)C2=NC(=NC(=C2)N)COC

DOS

IR

Vibrations