Geometry & MOs

Info

ID:	325180
PubChem CID:	126681811
Reduced:	F3N4H13C15 (1)
Stoich.:	A3B4C13D15 (1)
Weight, g/mol:	506.21409
ΔH_f, kcal/mol:	-77.12
Dipole, Da:	2.52
IP(EA), eV:	-8.84(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[7-[3-ethyl-5-(trifluoromethyl)pyrazol-1-yl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

Drug info:

PubChemData

Smile

CCC1=NN(C(=C1)C(F)(F)F)C2=CC3=C(C=C2)C=CN=C3N

DOS

IR

Vibrations