Geometry & MOs

Info

ID:	245418
PubChem CID:	99444511
Reduced:	SO2N3C27H33 (1)
Stoich.:	AB2C3D27E33 (1)
Weight, g/mol:	449.213698
ΔH_f, kcal/mol:	-9.16
Dipole, Da:	6.69
IP(EA), eV:	-8.41(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide

Drug info:

PubChemData

Smile

CC1=C(C(=NO1)C)CSC2=CC=CC=C2C(=O)NC[C@@H](C(C)C)N3CCC4=CC=CC=C4C3

DOS

IR

Vibrations