Geometry & MOs

Info

ID:	160129
PubChem CID:	57304822
Reduced:	ClN2O2H14C15 (1)
Stoich.:	AB2C2D14E15 (1)
Weight, g/mol:	247.225977
ΔH_f, kcal/mol:	-2.04
Dipole, Da:	4.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.793583
Charge, e:	2

Chem-info

IUPAC name:

(4-amino-4-oxobutyl)-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium

Drug info:

PubChemData

Smile

C[N+]1(C=C(C2=C(O1)C=CC(=C2)Cl)N3C=CC=CC3=O)C

DOS

IR

Vibrations