Geometry & MOs

Info

ID:	302461
PubChem CID:	124361838
Reduced:	FN3O5C20H26 (1)
Stoich.:	AB3C5D20E26 (1)
Weight, g/mol:	427.156577
ΔH_f, kcal/mol:	-267.04
Dipole, Da:	8.62
IP(EA), eV:	-8.82(-0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

C[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H]1CC(=O)N(C1)C2=CC=C(C=C2)F

DOS

IR

Vibrations