Geometry & MOs

Info

ID:	134231
PubChem CID:	51665826
Reduced:	N2O2C21H31 (1)
Stoich.:	A2B2C21D31 (1)
Weight, g/mol:	446.147786
ΔH_f, kcal/mol:	-74.27
Dipole, Da:	3.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.126784
Charge, e:	0

Chem-info

IUPAC name:

[4-[(1S,2R,6S,7S,8S,12S)-5-(4-methoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate

Drug info:

PubChemData

Smile

CCOC(=O)[C@H]1CC2(CC[NH+](CC2)CC3=CC=CC=C3)N4[C@@H]1CCC4

DOS

IR

Vibrations