Geometry & MOs

Info

ID:	136201
PubChem CID:	51997219
Reduced:	ClN2O4C20H26 (1)
Stoich.:	AB2C4D20E26 (1)
Weight, g/mol:	282.206919
ΔH_f, kcal/mol:	-115.85
Dipole, Da:	8.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.050245
Charge, e:	1

Chem-info

IUPAC name:

(3-ethoxy-4-propan-2-yloxyphenyl)methyl-(4-hydroxybutyl)azanium

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC(=O)COC2=C(C=C(C=C2Cl)C[NH2+]C[C@@H](C)O)OC

DOS

IR

Vibrations