Geometry & MOs

Info

ID:	61409
PubChem CID:	26708988
Reduced:	ClSO2N3H18C22 (1)
Stoich.:	ABC2D3E18F22 (1)
Weight, g/mol:	430.144806
ΔH_f, kcal/mol:	-8.77
Dipole, Da:	5.23
IP(EA), eV:	-9.19(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(S)-(4-chlorophenyl)-phenylmethyl]acetamide

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=O)N(C=N2)C)C(=O)N[C@@H](C3=CC=CC=C3)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations