Geometry & MOs

Info

ID:	152773
PubChem CID:	56311840
Reduced:	ClN3O3C23H28 (1)
Stoich.:	AB3C3D23E28 (1)
Weight, g/mol:	443.216869
ΔH_f, kcal/mol:	-107.97
Dipole, Da:	5.97
IP(EA), eV:	-8.5(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CC(=O)NC2=C(C=C(C=C2Cl)C)C)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations