Geometry & MOs

Info

ID:	429513
PubChem CID:	135169562
Reduced:	ClSO2N3C19H20 (1)
Stoich.:	ABC2D3E19F20 (1)
Weight, g/mol:	482.098205
ΔH_f, kcal/mol:	-29.42
Dipole, Da:	5.09
IP(EA), eV:	-8.49(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-chloro-N-[1-[1-isoquinolin-1-yl-5-(trifluoromethyl)pyrazol-4-yl]ethenyl]-6-(triazol-2-yl)pyridin-3-amine

Drug info:

PubChemData

Smile

C1CC[C@@H]([C@H](C1)NC2=NC3=C(S2)C=C(C=C3)OCC4=C(C=NC=C4)Cl)O

DOS

IR

Vibrations