Geometry & MOs

Info

ID:	192786
PubChem CID:	78312679
Reduced:	N3C16H21 (1)
Stoich.:	A3B16C21 (1)
Weight, g/mol:	447.170668
ΔH_f, kcal/mol:	45.46
Dipole, Da:	7.34
IP(EA), eV:	-8.95(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(4-fluorophenyl)-2-(3-methoxyanilino)-8-(oxolan-2-ylmethyl)pteridin-7-one

Drug info:

PubChemData

Smile

C1CC2(CCN(C2)CC3=CC=C(C=C3)C#N)CNC1

DOS

IR

Vibrations