Geometry & MOs

Info

ID:	136187
PubChem CID:	51994617
Reduced:	BrClNO3C21H26 (1)
Stoich.:	ABCD3E21F26 (1)
Weight, g/mol:	453.07063
ΔH_f, kcal/mol:	-74.89
Dipole, Da:	10.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.133529
Charge, e:	0

Chem-info

IUPAC name:

N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine

Drug info:

PubChemData

Smile

CCOC1=C(C(=CC(=C1)C[NH2+]C[C@@H]2CCCO2)Br)OCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations