Geometry & MOs

Info

ID:	429729
PubChem CID:	135169780
Reduced:	BrClON2C7H8 (1)
Stoich.:	ABCD2E7F8 (1)
Weight, g/mol:	516.103684
ΔH_f, kcal/mol:	11.72
Dipole, Da:	3.88
IP(EA), eV:	-9.19(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[5-chloro-2-methyl-6-(triazol-2-yl)-1,2-dihydropyridin-3-yl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CC1=NC(=C(C=C1NOC)Br)Cl

DOS

IR

Vibrations