Geometry & MOs

Info

ID:	175069
PubChem CID:	75850961
Reduced:	NO4C18H23 (1)
Stoich.:	AB4C18D23 (1)
Weight, g/mol:	310.157581
ΔH_f, kcal/mol:	-122.6
Dipole, Da:	5.9
IP(EA), eV:	-8.51(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)propan-1-one

Drug info:

PubChemData

Smile

CCCOC1=C(C=C(C=C1)C=CC(=O)OCCCC#N)OCC

DOS

IR

Vibrations