Geometry & MOs

Info

ID:	242551
PubChem CID:	97302020
Reduced:	NSO6C17H19 (1)
Stoich.:	ABC6D17E19 (1)
Weight, g/mol:	333.103479
ΔH_f, kcal/mol:	-225.54
Dipole, Da:	6.53
IP(EA), eV:	-8.98(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-2-[3-(cyclopropanecarbonylsulfanyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Drug info:

PubChemData

Smile

C[C@H](CSC(=O)C)C(=O)N1CC2=CC3=C(C=C2C[C@H]1C(=O)O)OCO3

DOS

IR

Vibrations