Geometry & MOs

Info

ID:	321234
PubChem CID:	126665558
Reduced:	F3O3N5H28C29 (1)
Stoich.:	A3B3C5D28E29 (1)
Weight, g/mol:	522.172619
ΔH_f, kcal/mol:	-191.34
Dipole, Da:	6.19
IP(EA), eV:	-8.47(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NCC1=CC(=CC=C1)N2C(=CC(=N2)C(F)(F)F)C(=O)NC3=CC=CC(=C3)NC4=CC=CC=C4

DOS

IR

Vibrations