Geometry & MOs

Info

ID:	429871
PubChem CID:	135169925
Reduced:	O2F3N4H9C12 (1)
Stoich.:	A2B3C4D9E12 (1)
Weight, g/mol:	394.115379
ΔH_f, kcal/mol:	-140.68
Dipole, Da:	2.88
IP(EA), eV:	-9.47(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]methylamino]pyridine-2-carbonitrile

Drug info:

PubChemData

Smile

C1=CC2=NC=CN2C(=C1)N3C(=C(C=N3)C(O)O)C(F)(F)F

DOS

IR

Vibrations