Geometry & MOs

Info

ID:	181835
PubChem CID:	76800838
Reduced:	N3O3C26H31 (1)
Stoich.:	A3B3C26D31 (1)
Weight, g/mol:	460.13448
ΔH_f, kcal/mol:	-51.83
Dipole, Da:	4.35
IP(EA), eV:	-8.54(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)NC(=O)C23CC3C4CCC5C(C4)NNC5C6=CC=CC(=C6)CCO

DOS

IR

Vibrations