Geometry & MOs

Info

ID:	125222
PubChem CID:	50915529
Reduced:	O5H16C18 (1)
Stoich.:	A5B16C18 (1)
Weight, g/mol:	397.115045
ΔH_f, kcal/mol:	-150.65
Dipole, Da:	2.95
IP(EA), eV:	-8.5(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(1-aminoisoquinolin-6-yl)amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-ol

Drug info:

PubChemData

Smile

COC1=CC2=CC(=C3C=CC(=CC3=C2C=C1OC)O)C(=O)OC

DOS

IR

Vibrations