Geometry & MOs

Info

ID:	152186
PubChem CID:	56311058
Reduced:	O3N5C25H29 (1)
Stoich.:	A3B5C25D29 (1)
Weight, g/mol:	440.188212
ΔH_f, kcal/mol:	-33.7
Dipole, Da:	2.87
IP(EA), eV:	-8.69(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CC(=O)NC2=CC=NN2CC3=CC=CC=C3)C4=CC=C(C=C4)C(=O)OC

DOS

IR

Vibrations