Geometry & MOs

Info

ID:	429948
PubChem CID:	135170003
Reduced:	N2F3C18H19 (1)
Stoich.:	A2B3C18D19 (1)
Weight, g/mol:	491.168143
ΔH_f, kcal/mol:	-77.52
Dipole, Da:	5.98
IP(EA), eV:	-8.96(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2E)-2-(aminomethylidene)-N-[4-(2-aminopyrimidin-4-yl)-3-methylphenyl]-4,4,4-trifluoro-3-isoquinolin-8-yliminobutanamide

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)N=C(/C(=C\N)/C(=C)C)C(F)(F)F)/C=C\C=C

DOS

IR

Vibrations