Geometry & MOs

Info

ID:	379561
PubChem CID:	134444882
Reduced:	N2O3H14C16 (1)
Stoich.:	A2B3C14D16 (1)
Weight, g/mol:	540.220907
ΔH_f, kcal/mol:	45.8
Dipole, Da:	5.86
IP(EA), eV:	-9.14(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[3-(methylamino)phenyl]-6-(trifluoromethyl)pteridin-7-one

Drug info:

PubChemData

Smile

C/C=C\C1=C(C=CC(=C1)OC2=CC=CC=C2[N+](=O)[O-])N=C

DOS

IR

Vibrations