Geometry & MOs

Info

ID:	323257
PubChem CID:	126673831
Reduced:	NF3O5C8H12 (1)
Stoich.:	AB3C5D8E12 (1)
Weight, g/mol:	436.07462
ΔH_f, kcal/mol:	-374.65
Dipole, Da:	5.48
IP(EA), eV:	-10.36(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 4-(6-amino-8-bromo-3,4-dihydro-2H-1,5-benzoxazepine-5-carbonyl)pyrazole-1-carboxylate

Drug info:

PubChemData

Smile

CO[C@@H]1CCN[C@@H]1C(=O)O.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations