Geometry & MOs

Info

ID:	230755
PubChem CID:	87571918
Reduced:	ClSO4N8H20C22 (1)
Stoich.:	ABC4D8E20F22 (1)
Weight, g/mol:	426.09336
ΔH_f, kcal/mol:	75.12
Dipole, Da:	3.69
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.216855
Charge, e:	0

Chem-info

IUPAC name:

[1-[[5-[3,5-bis(trifluoromethyl)phenyl]pyridin-3-yl]oxymethyl]cyclopropyl]methanamine;hydrochloride

Drug info:

PubChemData

Smile

CN(N)S(=O)(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N(CC2=CN=CC=C2)/C=C/3\C=N[N+]4=C3C=C(C=C4)C#N.Cl

DOS

IR

Vibrations