Geometry & MOs

Info

ID:	132968
PubChem CID:	51454551
Reduced:	N2O6H21C26 (1)
Stoich.:	A2B6C21D26 (1)
Weight, g/mol:	468.133279
ΔH_f, kcal/mol:	-95.92
Dipole, Da:	13.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.074572
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate

Drug info:

PubChemData

Smile

CN1C2=CC=CC=C2[C@@]3(C1=O)C(=C(C(=O)N3C[C@H]4CCCO4)[O-])C(=O)C5=CC6=CC=CC=C6O5

DOS

IR

Vibrations