Geometry & MOs

Info

ID:	133939
PubChem CID:	51617248
Reduced:	N2O2C19H39 (1)
Stoich.:	A2B2C19D39 (1)
Weight, g/mol:	422.130516
ΔH_f, kcal/mol:	-113.3
Dipole, Da:	1.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752610
Charge, e:	1

Chem-info

IUPAC name:

ethyl 4-(2-chlorophenyl)-2-[[2-(4-methylpiperazin-4-ium-1-yl)acetyl]amino]thiophene-3-carboxylate

Drug info:

PubChemData

Smile

CC[NH+]1CCN(CC1)C[C@H](CO[C@H]2C[C@@H](CC[C@@H]2C(C)C)C)O

DOS

IR

Vibrations