Geometry & MOs

Info

ID:	61188
PubChem CID:	26706848
Reduced:	BrSO2N5H18C22 (1)
Stoich.:	ABC2D5E18F22 (1)
Weight, g/mol:	497.04088
ΔH_f, kcal/mol:	84.71
Dipole, Da:	7.58
IP(EA), eV:	-8.51(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2=CSC(=N2)NC(=O)/C=C/C3=CN(N=N3)CC4=CC=CC=C4)Br

DOS

IR

Vibrations