Geometry & MOs

Info

ID:	375154
PubChem CID:	131472697
Reduced:	ClF3H3N3O3C6 (1)
Stoich.:	AB3C3D3E3F6 (1)
Weight, g/mol:	206.105528
ΔH_f, kcal/mol:	-174.06
Dipole, Da:	7.49
IP(EA), eV:	-9.6(-1.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1R,2R)-1-amino-2-hydroxypropyl]-5-methoxybenzonitrile

Drug info:

PubChemData

Smile

C1=C(C(=C(N=C1[N+](=O)[O-])OC(F)(F)F)N)Cl

DOS

IR

Vibrations