Geometry & MOs

Info

ID:	316065
PubChem CID:	126629875
Reduced:	NO2C9H17 (1)
Stoich.:	AB2C9D17 (1)
Weight, g/mol:	563.310769
ΔH_f, kcal/mol:	-93.05
Dipole, Da:	4.88
IP(EA), eV:	-9.92(0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] 1-[(2S)-2-[[(2S)-3-methyl-2-(2-methylbut-3-enoylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate

Drug info:

PubChemData

Smile

C[C@H]([C@@H](CCC=C)OC)C(=O)N

DOS

IR

Vibrations