Geometry & MOs

Info

ID:	429731
PubChem CID:	135169782
Reduced:	ClSO2F3N8H15C21 (1)
Stoich.:	ABC2D3E8F15G21 (1)
Weight, g/mol:	520.069607
ΔH_f, kcal/mol:	-3.8
Dipole, Da:	6.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.310118
Charge, e:	0

Chem-info

IUPAC name:

N-[5-chloro-6-(1-oxo-1,2-thiazolidin-2-yl)pyridin-3-yl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CC1=NC(=C(C=C1NC(=O)C2=C(N(N=C2)C3=C[N+](=CC4=C3C=CS4)OC)C(F)(F)F)Cl)N5N=CC=N5

DOS

IR

Vibrations