Geometry & MOs

Info

ID:	151966
PubChem CID:	56310800
Reduced:	N3O4C24H27 (1)
Stoich.:	A3B4C24D27 (1)
Weight, g/mol:	489.20459
ΔH_f, kcal/mol:	-83.39
Dipole, Da:	7.53
IP(EA), eV:	-8.36(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CC2=COC(=N2)C3=CC=C(C=C3)OC)C4=CC=C(C=C4)C(=O)OC

DOS

IR

Vibrations