Geometry & MOs

Info

ID:	43360
PubChem CID:	10321175
Reduced:	F2N3O4C23H23 (1)
Stoich.:	A2B3C4D23E23 (1)
Weight, g/mol:	443.180484
ΔH_f, kcal/mol:	-213.15
Dipole, Da:	7.31
IP(EA), eV:	-10.04(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[6-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N[C@H]1C=CC[C@H](NC1=O)C2=CC=CC=C2)NC(=O)[C@@H](C3=CC(=CC(=C3)F)F)O

DOS

IR

Vibrations