Geometry & MOs

Info

ID:	310655
PubChem CID:	126584125
Reduced:	N3O4H17C18 (1)
Stoich.:	A3B4C17D18 (1)
Weight, g/mol:	487.09405
ΔH_f, kcal/mol:	-37.91
Dipole, Da:	12.62
IP(EA), eV:	-9.2(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[(1S,5R,6R)-5-(5-bromo-2-fluorophenyl)-2,2,5-trimethyl-1-oxo-1lambda6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate

Drug info:

PubChemData

Smile

CC1=C(C2=C(N1C)C=CC(=C2[N+](=O)[O-])C3=CC=NC=C3)CCC(=O)O

DOS

IR

Vibrations