Geometry & MOs

Info

ID:	448333
PubChem CID:	135290200
Reduced:	BrON2C9H12 (1)
Stoich.:	ABC2D9E12 (1)
Weight, g/mol:	409.04442
ΔH_f, kcal/mol:	24.43
Dipole, Da:	2.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.030213
Charge, e:	0

Chem-info

IUPAC name:

(5S)-5-(2-bromo-4-chloro-5-phenylmethoxyphenyl)-1-hydroxy-2,2-dimethylpyrrolidine

Drug info:

PubChemData

Smile

C1=CC(=C[N+](=C1)CCCBr)/C=N/O

DOS

IR

Vibrations