Geometry & MOs

Info

ID:	394630
PubChem CID:	135023332
Reduced:	ClO4N5C17H30 (1)
Stoich.:	AB4C5D17E30 (1)
Weight, g/mol:	450.261748
ΔH_f, kcal/mol:	-171.11
Dipole, Da:	5.19
IP(EA), eV:	-9.44(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(2R)-3-(1H-imidazol-5-yl)-N-methyl-2-[3-[(5S)-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]propanoylamino]propanamide

Drug info:

PubChemData

Smile

CCN(CCOCCOCCNC(=O)OC(C)(C)C)C1=NC(=NC(=N1)C)Cl

DOS

IR

Vibrations