Geometry & MOs

Info

ID:	429567
PubChem CID:	135169616
Reduced:	FON2C12H21 (1)
Stoich.:	ABC2D12E21 (1)
Weight, g/mol:	530.0426
ΔH_f, kcal/mol:	-80.27
Dipole, Da:	1.18
IP(EA), eV:	-8.48(0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[5-bromo-6-(triazol-2-yl)-1,2-dihydropyridin-3-yl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

C1CCCN(CC1)/C(=C\F)/N2CCOCC2

DOS

IR

Vibrations