Geometry & MOs

Info

ID:	134059
PubChem CID:	51635403
Reduced:	ClO2N3C24H29 (1)
Stoich.:	AB2C3D24E29 (1)
Weight, g/mol:	431.302216
ΔH_f, kcal/mol:	-2.6
Dipole, Da:	7.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.195079
Charge, e:	1

Chem-info

IUPAC name:

ethyl 4-[(3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-ium-1-yl]piperidine-1-carboxylate

Drug info:

PubChemData

Smile

CC1=NC(=CC=C1)CN2CC[NH+](C[C@@H]2CCO)CC3=CC=C(O3)C4=CC=CC=C4Cl

DOS

IR

Vibrations