Geometry & MOs

Info

ID:	153181
PubChem CID:	56312333
Reduced:	SN4O4C21H26 (1)
Stoich.:	AB4C4D21E26 (1)
Weight, g/mol:	489.27399
ΔH_f, kcal/mol:	-122.1
Dipole, Da:	6.91
IP(EA), eV:	-8.55(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CCC(=O)NC2=C(C=CS2)C(=O)N)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations