Geometry & MOs

Info

ID:	297441
PubChem CID:	117617625
Reduced:	NO2C10H19 (1)
Stoich.:	AB2C10D19 (1)
Weight, g/mol:	462.162267
ΔH_f, kcal/mol:	-93.64
Dipole, Da:	1.33
IP(EA), eV:	-8.46(0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[2-chloro-5-(fluoromethyl)phenyl]methyl]-9-methyl-8-(5-pyridin-3-ylfuran-3-yl)-2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepine

Drug info:

PubChemData

Smile

CC(C)O[C@@H]1CCN(C1)C(=C)CO

DOS

IR

Vibrations