Geometry & MOs

Info

ID:	35657
PubChem CID:	7980155
Reduced:	ON6C22H23 (1)
Stoich.:	AB6C22D23 (1)
Weight, g/mol:	401.220223
ΔH_f, kcal/mol:	92.06
Dipole, Da:	7.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.874501
Charge, e:	0

Chem-info

IUPAC name:

2-[[[(2R)-2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenol

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)C[C@@H](C#N)C2=C(C(=[NH+]C(=C2C#N)N3CCCCC3)N)C#N

DOS

IR

Vibrations