Geometry & MOs

Info

ID:	406367
PubChem CID:	135077384
Reduced:	CrNO6C21H26 (1)
Stoich.:	ABC6D21E26 (1)
Weight, g/mol:	292.145474
ΔH_f, kcal/mol:	-65.69
Dipole, Da:	3.81
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.450948
Charge, e:	0

Chem-info

IUPAC name:

[(5S)-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methanamine;chloride

Drug info:

PubChemData

Smile

[CH3-].CC1(COC2(N1C(=O)OC3=CC=CC=C3)CCCCC2)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]

DOS

IR

Vibrations