Geometry & MOs

Info

ID:	19446
PubChem CID:	564104
Reduced:	N3O3C22H27 (1)
Stoich.:	A3B3C22D27 (1)
Weight, g/mol:	381.205242
ΔH_f, kcal/mol:	-83.67
Dipole, Da:	5.82
IP(EA), eV:	-8.56(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[3-(4-benzylpiperazin-1-yl)propanoylamino]benzoate

Drug info:

PubChemData

Smile

COC(=O)C1=CC=C(C=C1)NC(=O)CCN2CCN(CC2)CC3=CC=CC=C3

DOS

IR

Vibrations