Geometry & MOs

Info

ID:	174977
PubChem CID:	75840878
Reduced:	O3N4C16H31 (1)
Stoich.:	A3B4C16D31 (1)
Weight, g/mol:	361.200156
ΔH_f, kcal/mol:	-87.62
Dipole, Da:	0.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752111
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-4-ium-1-carbonyl]anilino]acetate

Drug info:

PubChemData

Smile

C[NH+]1CCN(CC1)C2CN(CC2O)C(=O)CCN3CCCCO3

DOS

IR

Vibrations