Geometry & MOs

Info

ID:	321231
PubChem CID:	126665442
Reduced:	O2F3N5H30C36 (1)
Stoich.:	A2B3C5D30E36 (1)
Weight, g/mol:	422.12019
ΔH_f, kcal/mol:	-42.5
Dipole, Da:	5.01
IP(EA), eV:	-8.91(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-7-yl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid

Drug info:

PubChemData

Smile

C1CC1CNC(C2=CC(=CC=C2)NC(=O)C3=CC(=NN3C4=CC=CC(=C4)C#N)C(F)(F)F)C5=CC(=CC=C5)OCC6=CC=CC=C6

DOS

IR

Vibrations