Geometry & MOs

Info

ID:	166578
PubChem CID:	74711766
Reduced:	ClNO2C15H25 (1)
Stoich.:	ABC2D15E25 (1)
Weight, g/mol:	398.05224
ΔH_f, kcal/mol:	-76.26
Dipole, Da:	6.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.031479
Charge, e:	1

Chem-info

IUPAC name:

[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl-(1-hydroxybutan-2-yl)azanium

Drug info:

PubChemData

Smile

CCC(C)[NH2+]CC1=CC(=C(C(=C1)Cl)OCC)OCC

DOS

IR

Vibrations