Geometry & MOs

Info

ID:	42555
PubChem CID:	8149699
Reduced:	ClOS2N3H16C19 (1)
Stoich.:	ABC2D3E16F19 (1)
Weight, g/mol:	324.171202
ΔH_f, kcal/mol:	38.12
Dipole, Da:	5.19
IP(EA), eV:	-8.67(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-[(1R)-1-(2-methoxyphenyl)ethyl]azanium

Drug info:

PubChemData

Smile

C[C@@H](C1=NC2=C(C(=CS2)C3=CC=CS3)C(=O)N1)NCC4=CC(=CC=C4)Cl

DOS

IR

Vibrations