Geometry & MOs

Info

ID:	59386
PubChem CID:	24847677
Reduced:	N2O3C22H24 (1)
Stoich.:	A2B3C22D24 (1)
Weight, g/mol:	498.236601
ΔH_f, kcal/mol:	-55.28
Dipole, Da:	2.11
IP(EA), eV:	-8.89(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-2-[(2R)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Drug info:

PubChemData

Smile

CCN(CC)CCOC(=O)C(C#N)C1C2=CC=CC=C2OC3=CC=CC=C13

DOS

IR

Vibrations