Geometry & MOs

Info

ID:	31852
PubChem CID:	3721154
Reduced:	N5O5C20H27 (1)
Stoich.:	A5B5C20D27 (1)
Weight, g/mol:	395.116045
ΔH_f, kcal/mol:	-85.32
Dipole, Da:	4.06
IP(EA), eV:	-8.49(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(3-chloro-4-fluorophenyl)methyl]-6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-amine

Drug info:

PubChemData

Smile

CC1CN(CC(O1)C)C2=NC=NC(=C2[N+](=O)[O-])NCCC3=C(C(=CC=C3)OC)OC

DOS

IR

Vibrations