Geometry & MOs

Info

ID:	152520
PubChem CID:	56311466
Reduced:	N4O5C22H26 (1)
Stoich.:	A4B5C22D26 (1)
Weight, g/mol:	429.201219
ΔH_f, kcal/mol:	-100.22
Dipole, Da:	5.66
IP(EA), eV:	-8.62(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CN(CCN1CC(=O)NC2=C(C=C(C=C2)C)[N+](=O)[O-])C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations